def test_init(self):
sub = Substituent("COCH3")
self.is_COCH3(sub)
sub = Substituent("COCH3", targets=["C", "O", "H"])
self.is_COCH3(sub)
return
def test_substitute(self):
ref = Geometry(TestGeometry.benz_NO2_Cl)
mol = Geometry(TestGeometry.benzene)
mol.substitute(Substituent("NO2"), "12")
mol.substitute(Substituent("Cl"), "11")
self.assertTrue(validate(mol, ref))
def test_substitute(self):
ref = Geometry(TestGeometry.benz_NO2_Cl)
mol = Geometry(TestGeometry.benzene)
mol.substitute(Substituent("NO2"), "12")
mol.substitute(Substituent("Cl"), "11")
rmsd = mol.RMSD(ref, align=True)
self.assertTrue(rmsd < rmsd_tol(ref))
def test_detect_sub(self):
mol = TestSubstituent.benz_NO2_Cl
NO2 = mol.get_fragment("N", "C", as_object=True)
sub = Substituent(NO2)
self.is_NO2(sub)
NO2 = mol.get_fragment("N", "C", copy=True)
sub = Substituent(NO2)
self.is_NO2(sub)
def test_align_to_bond(self):
mol = TestSubstituent.benz_NO2_Cl
bond = mol.bond("1", "12")
sub = Substituent("NO2")
sub.align_to_bond(bond)
bond /= np.linalg.norm(bond)
test_bond = sub.find("N")[0].coords - np.array([0.0, 0.0, 0.0])
test_bond /= np.linalg.norm(test_bond)
self.assertTrue(np.linalg.norm(bond - test_bond) < 10**-8)
def test_minimize_torsion(self):
geom = TestComponent.benz.copy()
ref = Component("ref_files/minimize_torsion.xyz")
geom.substitute(Substituent("tBu"), "12")
geom.substitute(Substituent("Ph"), "10")
geom.substitute(Substituent("OH"), "7")
geom.minimize_sub_torsion()
rmsd = geom.RMSD(ref, align=True)
self.assertTrue(rmsd < 1)
def test_minimize_torsion(self):
ref = Component(
os.path.join(prefix, "ref_files", "minimize_torsion.xyz")
)
geom = TestComponent.benz.copy()
geom.substitute(Substituent("tBu"), "12")
geom.substitute(Substituent("Ph"), "10")
geom.substitute(Substituent("OH"), "7")
geom.minimize_sub_torsion()
self.assertTrue(validate(geom, ref, heavy_only=True))
def register_selector_menus(session):
from PyQt5.QtWidgets import QAction
from AaronTools.const import ELEMENTS
from AaronTools.substituent import Substituent
add_submenu = session.ui.main_window.add_select_submenu
add_selector = session.ui.main_window.add_menu_selector
substituent_menu = add_submenu(['Che&mistry'], 'Substituents')
for sub in Substituent.list():
if sub in ELEMENTS:
# print(sub, "in ELEMENTS")
continue
if not sub[0].isalpha():
# print(sub, "startswith non-alpha")
continue
if len(sub) > 1 and any(not (c.isalnum() or c in "+-")
for c in sub[1:]):
# print(sub, "contains non-alphanumeric character")
continue
add_selector(substituent_menu, sub, sub)
mw = session.ui.main_window
structure_menu = add_submenu([], '&Structure')
structure_menu.addAction(QAction("Connected", mw))
def open_substituents(self):
for row in self.sub_table.table.selectionModel().selectedRows():
if self.sub_table.table.isRowHidden(row.row()):
continue
sub_name = row.data()
substituent = Substituent(sub_name, name=sub_name)
chimera_substituent = ResidueCollection(substituent).get_chimera(
self.session)
self.session.models.add([chimera_substituent])
apply_seqcrow_preset(chimera_substituent,
fallback="Ball-Stick-Endcap")
if self.showSubGhostBool:
color = self.sub_color.get_color()
color = [c / 255. for c in color]
self.settings.ghost_connection_color = tuple(color)
bild_obj = ghost_connection_highlight(substituent, color,
self.session)
self.session.models.add(bild_obj, parent=chimera_substituent)
def substitute(self, sub, target, attached_to=None, minimize=True):
if not isinstance(sub, Substituent):
sub = Substituent(sub)
for key, val in self.components.items():
for comp in val:
try:
target = comp.find_exact(target)
except LookupError:
# keep looking
continue
# found! do substitution and return
comp.substitute(sub, target, attached_to)
# update tags
for a in comp.atoms:
a.add_tag(key)
# remove old from conf_spec
for t in target:
if t in self.conf_spec:
del self.conf_spec[t]
# add new to conf_spec
if sub.conf_num is not None and sub.conf_num > 1:
self.conf_spec[sub.atoms[0]] = [1, []]
self.rebuild()
self.detect_components()
if minimize:
self.minimize()
return
def _decode_substituent(self, obj):
kwargs = {}
for key in ["name", "end", "conf_num", "conf_angle"]:
kwargs[key] = obj[key]
ranks = [a._rank for a in obj["atoms"]]
obj = self._decode_geometry(obj)
for a, r in zip(obj.atoms, ranks):
a._rank = r
return Substituent(obj, **kwargs)
def initialize(session, bundle_info):
from SEQCROW import settings as seqcrow_settings
seqcrow_settings.settings = settings._SEQCROWSettings(
session, "SEQCROW")
if session.ui.is_gui:
from .presets import seqcrow_bse, seqcrow_s, seqcrow_vdw, indexLabel
session.presets.add_presets(
"SEQCROW",
{"ball-stick-endcap": lambda p=seqcrow_bse: p(session)})
session.presets.add_presets(
"SEQCROW", {"sticks": lambda p=seqcrow_s: p(session)})
session.presets.add_presets(
"SEQCROW", {"VDW": lambda p=seqcrow_vdw: p(session)})
session.presets.add_presets(
"SEQCROW", {"index labels": lambda p=indexLabel: p(session)})
session.ui.triggers.add_handler('ready',
lambda *args, ses=session: settings
.register_settings_options(ses))
session.ui.triggers.add_handler(
'ready',
lambda *args, ses=session: _SEQCROW_API.
register_selector_menus(ses))
#apply AARONLIB setting
if seqcrow_settings.settings.AARONLIB is not None:
os.environ['AARONLIB'] = seqcrow_settings.settings.AARONLIB
session.seqcrow_settings = seqcrow_settings
from AaronTools.const import ELEMENTS
from AaronTools.substituent import Substituent
#register selectors from the user's personal library
for sub in Substituent.list():
if sub in ELEMENTS:
# print(sub, "in ELEMENTS")
continue
if not sub[0].isalpha():
# print(sub, "startswith non-alpha")
continue
if len(sub) > 1 and any(not (c.isalnum() or c in "+-")
for c in sub[1:]):
# print(sub, "contains non-alphanumeric character")
continue
if not any(
[selector.name == sub for selector in bundle_info.selectors]):
si = SelectorInfo(sub,
atomic=True,
synopsis="%s substituent" % sub)
bundle_info.selectors.append(si)
#need to reregister selectors b/c ^ that bypassed the bundle_info.xml or something
bundle_info._register_selectors(session.logger)
def test_substituent(self):
try:
import rdkit
sub = Substituent.from_string(
"acetyl", form="iupac", strict_use_rdkit=True
)
self.is_COCH3(sub)
with self.assertLogs(Substituent.LOG, level="WARNING"):
sub = Substituent.from_string(
"nitro", form="iupac", strict_use_rdkit=True
)
self.is_NO2(sub)
sub = Substituent.from_string(
"O=[N.]=O", form="smiles", strict_use_rdkit=True
)
self.is_NO2(sub)
sub = Substituent.from_string(
"O=[N]=O", form="smiles", strict_use_rdkit=True
)
self.is_NO2(sub)
except (ImportError, ModuleNotFoundError):
# I still want to test CACTVS things because sometimes they change stuff
# that breaks our stuff
if any(
user == os.getenv("USER", os.getenv("USERNAME", False))
for user in ["ajs99778", "normn"]
):
sub = Substituent.from_string("acetyl", form="iupac")
print(sub.write(outfile=False))
self.is_COCH3(sub, thresh=0.3)
sub = Substituent.from_string("nitro", form="iupac")
print(sub.write(outfile=False))
self.is_NO2(sub)
sub = Substituent.from_string("O=[N.]=O", form="smiles")
print(sub.write(outfile=False))
self.is_NO2(sub)
sub = Substituent.from_string("O=[N]=O", form="smiles")
print(sub.write(outfile=False))
self.is_NO2(sub)
else:
self.skipTest("RDKit not installed, CACTVS is not tested")
def test_substitute(self):
mol = TestComponent.benz.copy()
benz_Cl = TestComponent.benz_Cl.copy()
benz_NO2_Cl = TestComponent.benz_NO2_Cl.copy()
benz_OH_Cl = TestComponent.benz_OH_Cl.copy()
benz_Ph_Cl = TestComponent.benz_Ph_Cl.copy()
mol.substitute(Substituent("Cl"), "11")
res = validate(mol, benz_Cl)
self.assertTrue(res)
mol.substitute(Substituent("NO2"), "12", "1")
res = validate(mol, benz_NO2_Cl, sort=True)
self.assertTrue(res)
mol.substitute(Substituent("OH"), "NO2")
res = validate(mol, benz_OH_Cl, sort=True)
self.assertTrue(res)
mol.substitute(Substituent("Ph"), ["12", "12.*"])
res = validate(mol, benz_Ph_Cl, sort=True, thresh="loose")
self.assertTrue(res)
def test_substitute(self):
mol = TestComponent.benz.copy()
benz_Cl = TestComponent.benz_Cl.copy()
benz_NO2_Cl = TestComponent.benz_NO2_Cl.copy()
benz_OH_Cl = TestComponent.benz_OH_Cl.copy()
benz_Ph_Cl = TestComponent.benz_Ph_Cl.copy()
mol.substitute(Substituent("Cl"), "11")
rmsd = mol.RMSD(benz_Cl, sort=True)
self.assertTrue(rmsd < rmsd_tol(benz_Cl))
mol.substitute(Substituent("NO2"), "12", "1")
rmsd = mol.RMSD(benz_NO2_Cl, sort=True)
self.assertTrue(rmsd < rmsd_tol(benz_NO2_Cl))
mol.substitute(Substituent("OH"), "NO2")
rmsd = mol.RMSD(benz_OH_Cl, sort=True)
self.assertTrue(rmsd < rmsd_tol(benz_OH_Cl))
mol.substitute(Substituent("Ph"), "12.*")
rmsd = mol.RMSD(benz_Ph_Cl)
self.assertTrue(rmsd < rmsd_tol(benz_Ph_Cl))
def register_selectors(logger, name):
if name == "tm":
register_selector("tm", tm_selector, logger, desc="transition metals")
elif any(name == sub for sub in Substituent.list()):
register_selector(
name,
lambda sess, models, results, sub_name=name: substituent_selection(
sess, sub_name, models, results),
logger,
desc="substituent %s" % name)
elif name == "connected":
register_selector("connected",
all_connected_selector,
logger,
desc="fragment connected to selected atoms")
def __init__(
self,
structure,
name="",
comment=None,
tag=None,
to_center=None,
key_atoms=None,
detect_backbone=True,
):
"""
comp is either a file, a geometry, or an atom list
"""
super().__init__()
self.name = name
self.comment = comment
self.other = {}
self.substituents = []
self.backbone = None
self.key_atoms = []
if isinstance(structure, str) and not os.access(structure, os.R_OK):
for ext in read_types:
if structure.endswith(".%s" % ext):
structure = structure[: -(1 + len(ext))]
for lib in [Component.AARON_LIBS, Component.BUILTIN]:
if not os.path.exists(lib):
continue
flig = None
for f in os.listdir(lib):
name, ext = os.path.splitext(f)
if not any(".%s" % x == ext for x in read_types):
continue
match = structure == name
if match:
flig = os.path.join(lib, f)
break
if flig:
break
else:
try:
structure = Substituent(structure)
Component.FROM_SUBSTITUENTS.add(structure.name)
self.__init__(structure, comment="K:1")
return
except Exception:
raise FileNotFoundError(
"Cannot find ligand in library:", structure
)
structure = flig
super().__init__(structure, name, comment)
if tag is not None:
for a in self.atoms:
a.add_tag(tag)
self.other = self.parse_comment()
try:
self.key_atoms = self.find("key")
except LookupError:
if "key_atoms" in self.other:
self.key_atoms = [
self.atoms[i] for i in self.other["key_atoms"]
]
if key_atoms is not None:
self.key_atoms = self.find(key_atoms)
for a in self.key_atoms:
a.tags.add("key")
if detect_backbone:
self.detect_backbone(to_center)
self.rebuild()
def _build_ui(self):
layout = QGridLayout()
self.alchemy_tabs = QTabWidget()
#substitute
substitute_tab = QWidget()
substitute_layout = QGridLayout(substitute_tab)
sublabel = QLabel("substituent name:")
substitute_layout.addWidget(sublabel, 0, 0, Qt.AlignVCenter)
self.subname = QLineEdit()
# self.subname.setText("Et")
sub_completer = NameCompleter(Substituent.list(), self.subname)
self.subname.setCompleter(sub_completer)
self.subname.setToolTip("name of substituent in the AaronTools library or your personal library\nseparate names with commas and uncheck 'modify selected structure' to create several structures")
substitute_layout.addWidget(self.subname, 0, 1, Qt.AlignVCenter)
open_sub_lib = QPushButton("from library...")
open_sub_lib.clicked.connect(self.open_sub_selector)
substitute_layout.addWidget(open_sub_lib, 0, 2, Qt.AlignTop)
substitute_layout.addWidget(QLabel("modify selected structure:"), 1, 0, 1, 1, Qt.AlignVCenter)
self.close_previous_sub = QCheckBox()
self.close_previous_sub.setToolTip("checked: selected structure will be modified\nunchecked: new model will be created for the modified structure")
self.close_previous_sub.setChecked(self.settings.modify)
self.close_previous_sub.stateChanged.connect(self.close_previous_change)
substitute_layout.addWidget(self.close_previous_sub, 1, 1, 1, 2, Qt.AlignTop)
substitute_layout.addWidget(QLabel("relax substituent:"), 2, 0, 1, 1, Qt.AlignVCenter)
self.minimize = QCheckBox()
self.minimize.setToolTip("spin the added substituents to try to minimize the LJ potential energy")
self.minimize.setChecked(self.settings.minimize)
substitute_layout.addWidget(self.minimize, 2, 1, 1, 1, Qt.AlignTop)
substitute_layout.addWidget(QLabel("guess previous substituent:"), 3, 0, 1, 1, Qt.AlignVCenter)
self.guess_old = QCheckBox()
self.guess_old.setToolTip("checked: leave the longest connected fragment in the residue\nunchecked: previous substituent must be selected")
self.guess_old.setChecked(self.settings.guess)
self.guess_old.stateChanged.connect(lambda state, settings=self.settings: settings.__setattr__("guess", True if state == Qt.Checked else False))
substitute_layout.addWidget(self.guess_old, 3, 1, 1, 2, Qt.AlignTop)
substitute_layout.addWidget(QLabel("new residue:"), 5, 0, 1, 1, Qt.AlignVCenter)
self.new_residue = QCheckBox()
self.new_residue.setToolTip("put the new substituent in its own residue instead\nof adding it to the residue of the old substituent")
self.new_residue.setChecked(self.settings.new_residue)
self.new_residue.stateChanged.connect(lambda state, settings=self.settings: settings.__setattr__("new_residue", True if state == Qt.Checked else False))
substitute_layout.addWidget(self.new_residue, 5, 1, 1, 2, Qt.AlignTop)
substitute_layout.addWidget(QLabel("use distance names:"), 4, 0, 1, 1, Qt.AlignVCenter)
self.use_greek = QCheckBox()
self.use_greek.setChecked(self.settings.use_greek)
self.use_greek.setToolTip("indicate distance from point of attachment with atom name")
substitute_layout.addWidget(self.use_greek, 4, 1, 1, 1, Qt.AlignTop)
substitute_layout.addWidget(QLabel("change residue name:"), 6, 0, 1, 1, Qt.AlignVCenter)
self.new_sub_name = QLineEdit()
self.new_sub_name.setToolTip("change name of modified residues")
self.new_sub_name.setPlaceholderText("leave blank to keep current")
substitute_layout.addWidget(self.new_sub_name, 6, 1, 1, 2, Qt.AlignTop)
substitute_button = QPushButton("substitute current selection")
substitute_button.clicked.connect(self.do_substitute)
substitute_layout.addWidget(substitute_button, 7, 0, 1, 3, Qt.AlignTop)
self.substitute_button = substitute_button
substitute_layout.setRowStretch(0, 0)
substitute_layout.setRowStretch(1, 0)
substitute_layout.setRowStretch(2, 0)
substitute_layout.setRowStretch(3, 0)
substitute_layout.setRowStretch(4, 0)
substitute_layout.setRowStretch(5, 0)
substitute_layout.setRowStretch(6, 0)
substitute_layout.setRowStretch(7, 1)
#map ligand
maplig_tab = QWidget()
maplig_layout = QGridLayout(maplig_tab)
liglabel = QLabel("ligand name:")
maplig_layout.addWidget(liglabel, 0, 0, Qt.AlignVCenter)
self.ligname = QLineEdit()
lig_completer = NameCompleter(Component.list(), self.ligname)
self.ligname.setCompleter(lig_completer)
self.ligname.setToolTip("name of ligand in the AaronTools library or your personal library\nseparate names with commas and uncheck 'modify selected structure' to create several structures")
maplig_layout.addWidget(self.ligname, 0, 1, Qt.AlignVCenter)
open_lig_lib = QPushButton("from library...")
open_lig_lib.clicked.connect(self.open_lig_selector)
maplig_layout.addWidget(open_lig_lib, 0, 2, Qt.AlignTop)
maplig_layout.addWidget(QLabel("modify selected structure:"), 1, 0, 1, 1, Qt.AlignVCenter)
self.close_previous_lig = QCheckBox()
self.close_previous_lig.setToolTip("checked: selected structure will be modified\nunchecked: new model will be created for the modified structure")
self.close_previous_lig.setChecked(self.settings.modify)
self.close_previous_lig.stateChanged.connect(self.close_previous_change)
maplig_layout.addWidget(self.close_previous_lig, 1, 1, 1, 2, Qt.AlignTop)
maplig_button = QPushButton("swap ligand with selected coordinating atoms")
maplig_button.clicked.connect(self.do_maplig)
maplig_layout.addWidget(maplig_button, 2, 0, 1, 3, Qt.AlignTop)
self.maplig_button = maplig_button
start_structure_button = QPushButton("place in:")
self.lig_model_selector = ModelComboBox(self.session, addNew=True)
start_structure_button.clicked.connect(self.do_new_lig)
maplig_layout.addWidget(start_structure_button, 3, 0, 1, 1, Qt.AlignTop)
maplig_layout.addWidget(self.lig_model_selector, 3, 1, 1, 2, Qt.AlignTop)
maplig_layout.setRowStretch(0, 0)
maplig_layout.setRowStretch(1, 0)
maplig_layout.setRowStretch(2, 0)
maplig_layout.setRowStretch(3, 1)
#close ring
closering_tab = QWidget()
closering_layout = QGridLayout(closering_tab)
ringlabel = QLabel("ring name:")
closering_layout.addWidget(ringlabel, 0, 0, Qt.AlignVCenter)
self.ringname = QLineEdit()
ring_completer = NameCompleter(Ring.list(), self.ringname)
self.ringname.setCompleter(ring_completer)
self.ringname.setToolTip("name of ring in the AaronTools library or your personal library\nseparate names with commas and uncheck 'modify selected structure' to create several structures")
closering_layout.addWidget(self.ringname, 0, 1, Qt.AlignVCenter)
open_ring_lib = QPushButton("from library...")
open_ring_lib.clicked.connect(self.open_ring_selector)
closering_layout.addWidget(open_ring_lib, 0, 2, Qt.AlignTop)
closering_layout.addWidget(QLabel("modify selected structure:"), 1, 0, 1, 1, Qt.AlignVCenter)
self.close_previous_ring = QCheckBox()
self.close_previous_ring.setToolTip("checked: selected structure will be modified\nunchecked: new model will be created for the modified structure")
self.close_previous_ring.setChecked(self.settings.modify)
self.close_previous_ring.stateChanged.connect(self.close_previous_change)
closering_layout.addWidget(self.close_previous_ring, 1, 1, 1, 2, Qt.AlignTop)
closering_layout.addWidget(QLabel("try multiple:"), 2, 0, 1, 1, Qt.AlignVCenter)
self.minimize_ring = QCheckBox()
self.minimize_ring.setToolTip("try to use other versions of this ring in the library to find the one that fits best")
self.minimize_ring.setChecked(self.settings.minimize_ring)
closering_layout.addWidget(self.minimize_ring, 2, 1, 1, 2, Qt.AlignTop)
closering_layout.addWidget(QLabel("new residue name:"), 3, 0, 1, 1, Qt.AlignVCenter)
self.new_ring_name = QLineEdit()
self.new_ring_name.setToolTip("change name of modified residues")
self.new_ring_name.setPlaceholderText("leave blank to keep current")
closering_layout.addWidget(self.new_ring_name, 3, 1, 1, 2, Qt.AlignTop)
closering_button = QPushButton("put a ring on current selection")
closering_button.clicked.connect(self.do_fusering)
closering_layout.addWidget(closering_button, 4, 0, 1, 3, Qt.AlignTop)
self.closering_button = closering_button
start_structure_button = QPushButton("place in:")
self.ring_model_selector = ModelComboBox(self.session, addNew=True)
start_structure_button.clicked.connect(self.do_new_ring)
closering_layout.addWidget(start_structure_button, 5, 0, 1, 1, Qt.AlignTop)
closering_layout.addWidget(self.ring_model_selector, 5, 1, 1, 2, Qt.AlignTop)
closering_layout.setRowStretch(0, 0)
closering_layout.setRowStretch(1, 0)
closering_layout.setRowStretch(2, 0)
closering_layout.setRowStretch(3, 0)
closering_layout.setRowStretch(4, 0)
closering_layout.setRowStretch(5, 1)
#change element
changeelement_tab = QWidget()
changeelement_layout = QFormLayout(changeelement_tab)
self.element = ElementButton("C", single_state=True)
self.element.clicked.connect(self.open_ptable)
changeelement_layout.addRow("element:", self.element)
self.vsepr = QComboBox()
self.vsepr.addItems([
"do not change", # 0
"linear (1 bond)", # 1
"linear (2 bonds)", # 2
"trigonal planar (2 bonds)", # 3
"tetrahedral (2 bonds)", # 4
"trigonal planar", # 5
"tetrahedral (3 bonds)", # 6
"T-shaped", # 7
"trigonal pyramidal", # 8
"tetrahedral", # 9
"sawhorse", #10
"seesaw", #11
"square planar", #12
"trigonal bipyramidal", #13
"square pyramidal", #14
"pentagonal", #15
"octahedral", #16
"hexagonal", #17
"trigonal prismatic", #18
"pentagonal pyramidal", #19
"capped octahedral", #20
"capped trigonal prismatic", #21
"heptagonal", #22
"hexagonal pyramidal", #23
"pentagonal bipyramidal", #24
"biaugmented trigonal prismatic", #25
"cubic", #26
"elongated trigonal bipyramidal", #27
"hexagonal bipyramidal", #28
"heptagonal pyramidal", #29
"octagonal", #30
"square antiprismatic", #31
"trigonal dodecahedral", #32
"capped cube", #33
"capped square antiprismatic", #34
"enneagonal", #35
"heptagonal bipyramidal", #36
"hula-hoop", #37
"triangular cupola", #38
"tridiminished icosahedral", #39
"muffin", #40
"octagonal pyramidal", #41
"tricapped trigonal prismatic", #42
])
self.vsepr.setCurrentIndex(9)
self.vsepr.insertSeparator(33)
self.vsepr.insertSeparator(25)
self.vsepr.insertSeparator(20)
self.vsepr.insertSeparator(16)
self.vsepr.insertSeparator(13)
self.vsepr.insertSeparator(8)
self.vsepr.insertSeparator(5)
self.vsepr.insertSeparator(2)
self.vsepr.insertSeparator(1)
self.vsepr.insertSeparator(0)
changeelement_layout.addRow("geometry:", self.vsepr)
self.change_bonds = QCheckBox()
self.change_bonds.setChecked(self.settings.change_bonds)
changeelement_layout.addRow("adjust bond lengths:", self.change_bonds)
change_element_button = QPushButton("change selected elements")
change_element_button.clicked.connect(self.do_change_element)
changeelement_layout.addRow(change_element_button)
self.change_element_button = change_element_button
start_structure_button = QPushButton("place in:")
self.model_selector = ModelComboBox(self.session, addNew=True)
start_structure_button.clicked.connect(self.do_new_atom)
changeelement_layout.addRow(start_structure_button, self.model_selector)
delete_atoms_button = QPushButton("delete selected atoms")
delete_atoms_button.clicked.connect(self.delete_atoms)
changeelement_layout.addRow(delete_atoms_button)
self.alchemy_tabs.addTab(substitute_tab, "substitute")
self.alchemy_tabs.addTab(maplig_tab, "swap ligand")
self.alchemy_tabs.addTab(closering_tab, "fuse ring")
self.alchemy_tabs.addTab(changeelement_tab, "change element")
layout.addWidget(self.alchemy_tabs)
self.tool_window.ui_area.setLayout(layout)
self.tool_window.manage(None)
class TestFromString(TestWithTimer):
"""
these only get run if RDKit is installed
molecules can be fetched from CATCVS, but there can be
discrepencies that make these tests "fail"
"""
COCH3 = Substituent("COCH3")
NO2 = Substituent("NO2")
benzene = Ring("benzene")
chiral_geom = Geometry(
os.path.join(prefix, "test_files", "chiral_ring.xyz")
)
def is_COCH3(self, sub, thresh=0.03):
ref = TestFromString.COCH3
ref.refresh_connected()
sub.refresh_connected()
ref.refresh_ranks()
ref.refresh_ranks()
ref.atoms = ref.reorder(start=ref.atoms[0])[0]
sub.atoms = sub.reorder(start=sub.atoms[0])[0]
self.assertTrue(
validate(
sub,
ref,
thresh=thresh,
heavy_only=True,
sort=False,
debug=False,
)
)
def is_NO2(self, sub):
ref = TestFromString.NO2
self.assertTrue(validate(sub, ref, thresh=2e-1))
def test_substituent(self):
try:
import rdkit
sub = Substituent.from_string(
"acetyl", form="iupac", strict_use_rdkit=True
)
self.is_COCH3(sub)
with self.assertLogs(Substituent.LOG, level="WARNING"):
sub = Substituent.from_string(
"nitro", form="iupac", strict_use_rdkit=True
)
self.is_NO2(sub)
sub = Substituent.from_string(
"O=[N.]=O", form="smiles", strict_use_rdkit=True
)
self.is_NO2(sub)
sub = Substituent.from_string(
"O=[N]=O", form="smiles", strict_use_rdkit=True
)
self.is_NO2(sub)
except (ImportError, ModuleNotFoundError):
# I still want to test CACTVS things because sometimes they change stuff
# that breaks our stuff
if any(
user == os.getenv("USER", os.getenv("USERNAME", False))
for user in ["ajs99778", "normn"]
):
sub = Substituent.from_string("acetyl", form="iupac")
print(sub.write(outfile=False))
self.is_COCH3(sub, thresh=0.3)
sub = Substituent.from_string("nitro", form="iupac")
print(sub.write(outfile=False))
self.is_NO2(sub)
sub = Substituent.from_string("O=[N.]=O", form="smiles")
print(sub.write(outfile=False))
self.is_NO2(sub)
sub = Substituent.from_string("O=[N]=O", form="smiles")
print(sub.write(outfile=False))
self.is_NO2(sub)
else:
self.skipTest("RDKit not installed, CACTVS is not tested")
def test_geometry(self):
try:
import rdkit
geom = Geometry.from_string(
"(1R,2R)-1-Chloro-2-methylcyclohexane", form="iupac"
)
ref = TestFromString.chiral_geom
# really loose threshhold b/c rdkit can give a boat cyclohexane...
self.assertTrue(validate(geom, ref, thresh=0.35, heavy_only=True))
except (ImportError, ModuleNotFoundError):
if any(
user == os.getenv("USER", os.getenv("USERNAME", False))
for user in ["ajs99778", "normn"]
):
geom = Geometry.from_string(
"(1R,2R)-1-Chloro-2-methylcyclohexane", form="iupac"
)
ref = TestFromString.chiral_geom
# really loose threshhold b/c rdkit can give a boat cyclohexane...
self.assertTrue(
validate(geom, ref, thresh=0.35, heavy_only=True)
)
else:
self.skipTest("RDKit not installed, CACTVS is not tested")
def test_ring(self):
try:
import rdkit
ring = Ring.from_string(
"benzene", end_length=1, end_atom="C", form="iupac"
)
ref = self.benzene
self.assertTrue(validate(ring, ref, thresh="loose"))
except ImportError:
if any(
user == os.getenv("USER", os.getenv("USERNAME", False))
for user in ["ajs99778", "normn"]
):
ring = Ring.from_string(
"benzene", end_length=1, end_atom="C", form="iupac"
)
print(ring.comment)
ref = self.benzene
self.assertTrue(
validate(ring, ref, thresh="loose", debug=True)
)
else:
self.skipTest("RDKit not installed, CACTVS is not tested")
def libadd_substituent(self):
"""add ligand to library or open it in a new model"""
selection = selected_atoms(self.session)
if not selection.single_structure:
raise RuntimeError("selected atoms must be on the same model")
residues = []
for atom in selection:
if atom.residue not in residues:
residues.append(atom.residue)
rescol = ResidueCollection(selection[0].structure,
convert_residues=residues)
substituent_atoms = [
atom for atom in rescol.atoms if atom.chix_atom in selection
]
start = None
avoid = None
for atom in substituent_atoms:
for atom2 in atom.connected:
if atom2 not in substituent_atoms:
if start is None:
start = atom
avoid = atom2
else:
raise RuntimeError(
"substituent must only have one connection to the molecule"
)
if start is None:
raise RuntimeError(
"substituent is not connected to a larger molecule")
substituent_atoms.remove(start)
substituent_atoms.insert(0, start)
sub_name = self.sub_name.text()
confs = self.sub_confs.value()
angle = self.sub_angle.value()
comment = "CF:%i,%i" % (confs, angle)
if len(sub_name) == 0:
sub = Substituent(substituent_atoms,
name="test",
conf_num=confs,
conf_angle=angle)
else:
sub = Substituent(substituent_atoms,
name=sub_name,
conf_num=confs,
conf_angle=angle)
sub.comment = comment
#align substituent bond to x axis
sub.coord_shift(-avoid.coords)
x_axis = np.array([1., 0., 0.])
n = np.linalg.norm(start.coords)
vb = start.coords / n
d = np.linalg.norm(vb - x_axis)
theta = np.arccos((d**2 - 2) / -2)
vx = np.cross(vb, x_axis)
sub.rotate(vx, theta)
add = False
if len(sub_name) == 0:
chimerax_sub = ResidueCollection(sub).get_chimera(self.session)
chimerax_sub.name = "substituent preview"
self.session.models.add([chimerax_sub])
bild_obj = ghost_connection_highlight(
sub, [0.60784, 0.145098, 0.70196, 0.5], self.session)
self.session.models.add(bild_obj, parent=chimerax_sub)
else:
check_aaronlib_dir()
filename = os.path.join(AARONLIB, "Subs", sub_name + ".xyz")
if os.path.exists(filename):
exists_warning = QMessageBox()
exists_warning.setIcon(QMessageBox.Warning)
exists_warning.setText(
"%s already exists.\nWould you like to overwrite?" %
filename)
exists_warning.setStandardButtons(QMessageBox.Yes
| QMessageBox.No)
rv = exists_warning.exec_()
if rv == QMessageBox.Yes:
add = True
else:
self.tool_window.status(
"%s has not been added to substituent library" %
sub_name)
else:
add = True
if add:
sub.write(outfile=filename)
self.tool_window.status("%s added to substituent library" %
sub_name)
register_selectors(self.session.logger, sub_name)
if self.session.ui.is_gui:
if (sub_name not in ELEMENTS and sub_name[0].isalpha()
and (len(sub_name) > 1
and not any(not (c.isalnum() or c in "+-")
for c in sub_name[1:]))):
add_submenu = self.session.ui.main_window.add_select_submenu
add_selector = self.session.ui.main_window.add_menu_selector
substituent_menu = add_submenu(['Che&mistry'],
'Substituents')
add_selector(substituent_menu, sub_name, sub_name)
"--output",
type=str,
default=False,
required=False,
metavar="output destination",
dest="outfile",
help="output destination\n" +
"$INFILE will be replaced with the name of the input file\n" +
"Default: stdout"
)
args = substitute_parser.parse_args()
if args.list_avail:
s = ""
for i, name in enumerate(sorted(Substituent.list())):
s += "%-20s" % name
# if (i + 1) % 3 == 0:
if (i + 1) % 1 == 0:
s += "\n"
print(s.strip())
sys.exit(0)
for infile in glob_files(args.infile, parser=substitute_parser):
if isinstance(infile, str):
if args.input_format is not None:
f = FileReader((infile, args.input_format, infile))
else:
f = FileReader(infile)
else:
def sterimol(
session,
selection,
radii="UMN",
showVectors=True,
showRadii=True,
LCorrection="FORTRAN",
return_values=False
):
models, attached = avoidTargets(session.logger, selection)
radii = radii.lower()
old_L = False
if LCorrection.upper() == "FORTRAN":
old_L = True
model_names = []
targets = []
datas = []
info = "<pre>model\tsubstituent atom\tB1\tB2\tB3\tB4\tB5\tL\n"
# if return_values:
# if len(models.keys()) > 1:
# raise RuntimeError("only one substituent may be selected")
# if any(len(models[key]) > 1 for key in models.keys()):
# raise RuntimeError("only one substituent may be selected")
for model in models:
rescol = ResidueCollection(model, refresh_ranks=False)
for res in models[model]:
for target in models[model][res]:
end_atomspec = AtomSpec(attached[target].atomspec)
start_atomspec = AtomSpec(target.atomspec)
sub_atoms = rescol.get_fragment(start_atomspec, end_atomspec)
sub = Substituent(
sub_atoms,
end=rescol.find_exact(end_atomspec)[0],
detect=False,
)
data = sub.sterimol(
return_vector=True,
radii=radii,
old_L=old_L,
)
l = np.linalg.norm(data["L"][1] - data["L"][0])
b1 = np.linalg.norm(data["B1"][1] - data["B1"][0])
b2 = np.linalg.norm(data["B2"][1] - data["B2"][0])
b3 = np.linalg.norm(data["B3"][1] - data["B3"][0])
b4 = np.linalg.norm(data["B4"][1] - data["B4"][0])
b5 = np.linalg.norm(data["B5"][1] - data["B5"][0])
if showVectors:
for key, color in zip(
["B1", "B2", "B3", "B4", "B5", "L"],
["black", "green", "purple", "orange", "red", "blue"]
):
start, end = data[key]
s = ".color %s\n" % color
s += ".note Sterimol %s\n" % key
s += ".arrow %6.3f %6.3f %6.3f %6.3f %6.3f %6.3f\n" % (*start, *end)
stream = BytesIO(bytes(s, "utf-8"))
bild_obj, status = read_bild(session, stream, "Sterimol %s" % key)
session.models.add(bild_obj, parent=model)
if showRadii:
s = ".note radii\n"
s += ".transparency 75\n"
color = None
for atom in sub.atoms:
chix_atom = atom.chix_atom
if radii == "umn":
r = VDW_RADII[chix_atom.element.name]
elif radii == "bondi":
r = BONDI_RADII[chix_atom.element.name]
if color is None or chix_atom.color != color:
color = chix_atom.color
rgb = [x/255. for x in chix_atom.color]
rgb.pop(-1)
s += ".color %f %f %f\n" % tuple(rgb)
s += ".sphere %f %f %f %f\n" % (*chix_atom.coord, r)
stream = BytesIO(bytes(s, "utf-8"))
bild_obj, status = read_bild(session, stream, "Sterimol radii")
session.models.add(bild_obj, parent=model)
model_name = get_filename(model.name, include_parent_dir=False)
info += "%-16s\t%-11s\t%.2f\t%.2f\t%.2f\t%.2f\t%.2f\t%.2f\n" % (
model_name,
target.atomspec,
b1, b2, b3, b4, b5, l
)
model_names.append(model_name)
targets.append(target.atomspec)
datas.append(data)
info = info.strip()
info += "</pre>"
if not return_values:
session.logger.info(info, is_html=True)
if return_values:
return model_names, targets, datas
def substitute_list(session):
s = ""
for subname in Substituent.list():
s += "%s\n" % subname
session.logger.info(s.strip())
def substitute(
session,
selection=None,
substituents=None,
newName=None,
guessAttachment=True,
modify=True,
minimize=False,
useRemoteness=False,
available=False,
newResidue=False,
):
if available:
substitute_list(session)
return
if not selection:
selection = selected_atoms(session)
if not substituents:
session.logger.error("missing required \"substituents\" argument")
return
attached = {}
if newName is None:
newName = [None for s in substituents]
elif any(len(name.strip()) > 4 for name in newName):
raise RuntimeError("residue names must be 4 characters or less")
elif not all(name.isalnum() for name in newName):
raise RuntimeError("invalid residue name: %s" % " ".join(newName))
elif len(substituents) != len(newName):
raise RuntimeError(
"number of substituents is not the same as the number of new names"
)
if not guessAttachment:
models, attached = avoidTargets(selection)
else:
models, attached = guessAttachmentTargets(selection, session)
first_pass = True
new_structures = []
for ndx, subname in enumerate(substituents):
subname = subname.strip()
sub = Substituent(subname)
# when minimizing, we only want to deal with residues that are close to the substituent
# determine the size of the new substituent to limit this
if minimize:
size = 5
for atom in sub.atoms:
d = np.linalg.norm(atom.coords)
if d > size:
size = d
for model in models:
if modify and first_pass:
conv_res = []
for res in models[model]:
if res not in conv_res:
conv_res.append(res)
if minimize:
for chix_res in model.residues:
if chix_res in conv_res:
continue
added_res = False
for atom in chix_res.atoms:
for target in models[model][res]:
d = np.linalg.norm(atom.coord -
target.coord)
if d < (size + 3):
conv_res.append(chix_res)
added_res = True
break
if added_res:
break
rescol = ResidueCollection(model, convert_residues=conv_res)
for res in models[model]:
for target in models[model][res]:
if attached is not None:
end = AtomSpec(attached[target].atomspec)
else:
end = None
# call substitute on the ResidueCollection b/c we need to see
# the other residues if minimize=True
rescol.substitute(
sub.copy(),
AtomSpec(target.atomspec),
attached_to=end,
minimize=minimize,
use_greek=useRemoteness,
new_residue=newResidue,
new_name=newName[ndx],
)
rescol.update_chix(model)
elif modify and not first_pass:
raise RuntimeError("only the first model can be replaced")
else:
model_copy = model.copy()
conv_res = [
model_copy.residues[i] for i in
[model.residues.index(res) for res in models[model]]
]
# modifying_residues = [model_copy.residues[i] for i in [model.residues.index(res) for res in models[model]]]
modifying_residues = [r for r in conv_res]
if minimize:
for chix_res in model_copy.residues:
if chix_res in conv_res:
continue
added_res = False
for res in models[model]:
for target in models[model][res]:
for atom in chix_res.atoms:
d = np.linalg.norm(atom.coord -
target.coord)
if d < (size + 3):
conv_res.append(chix_res)
added_res = True
break
if added_res:
break
if added_res:
break
rescol = ResidueCollection(model_copy,
convert_residues=conv_res)
for residue, res in zip(modifying_residues, models[model]):
for target in models[model][res]:
if attached is not None:
end = AtomSpec(model_copy.atoms[model.atoms.index(
attached[target])].atomspec)
else:
end = None
rescol.substitute(
sub.copy(),
AtomSpec(model_copy.atoms[model.atoms.index(
target)].atomspec),
attached_to=end,
minimize=minimize,
use_greek=useRemoteness,
new_residue=newResidue,
new_name=newName[ndx],
)
rescol.update_chix(model_copy)
new_structures.append(model_copy)
first_pass = False
if not modify:
session.models.add(new_structures)
def substituent_selection(session, sub_name, models, results):
#TODO: optimize - or cheat and use cython or something
#TODO: make it so it doesn't select things with just an H bonded to them
# e.g. sel OH should not select water molecules
# probably do a get_all_connected for each fragment and
# check if all_connected.subtract(Atoms[atom]).subtract(frag) leave just an H
atoms = Atoms()
sub = Substituent(sub_name)
chix_sub = ResidueCollection(sub).get_chimera(session)
sub_elements = sorted(chix_sub.atoms.elements.names)
sub_ranks = canonical_rank(Atoms(chix_sub.atoms))
sorted_sub_atoms = [
x for _, x in sorted(zip(sub_ranks, chix_sub.atoms),
key=lambda pair: pair[0])
]
length = len(sub.atoms)
#rank_time = 0
#frag_time = 0
for model in models:
if isinstance(model, AtomicStructure):
for atom in model.atoms:
#session.logger.info("checking groups on %s" % atom.atomspec)
for bonded_atom in atom.neighbors:
if bonded_atom.element.name != sub.atoms[0].element:
continue
#session.logger.info("fragment for %s" % bonded_atom.atomspec)
#frag_start = perf_counter()
frag = get_fragment(bonded_atom, atom, length)
#frag_stop = perf_counter()
#frag_time += frag_stop - frag_start
if frag.intersects(atoms):
continue
frag = frag.subtract(Atoms([atom]))
if len(frag) != length:
continue
elements = sorted(frag.elements.names)
if sub_elements != elements:
#session.logger.info("wrong elements")
continue
#rank_start = perf_counter()
frag_ranks = canonical_rank(frag)
#rank_stop = perf_counter()
#rank_time += rank_stop - rank_start
#session.logger.warning(", ".join(sub_elements))
#session.logger.warning("%s;\n%s" % (", ".join(str(x) for x in sorted(frag_ranks)), ", ".join(str(x) for x in sorted(sub_ranks))))
sorted_frag_atoms = [
x for _, x in sorted(zip(frag_ranks, frag.instances()),
key=lambda pair: pair[0])
]
#session.logger.warning("%s;\n%s" % (", ".join(x.atomspec for x in sorted_frag_atoms), ", ".join(x.name for x in sorted_sub_atoms)))
for a, b in zip(sorted_frag_atoms, sorted_sub_atoms):
#session.logger.info("%s %s" % (a.atomspec, b.name))
if a.element.name != b.element.name:
#session.logger.info("different elements")
break
#session.logger.info("bonded: %s; other: %s" % (bonded_atom.atomspec, atom.atomspec))
if a is not bonded_atom and len(a.neighbors) != len(
b.neighbors):
#session.logger.info("different num neighbors")
#session.logger.info("%s and %s" % (a.atomspec, b.name))
#session.logger.info("%i vs %i" % (len(a.neighbors), len(b.neighbors)))
break
elif a is bonded_atom and (len(a.neighbors) -
1) != len(b.neighbors):
#session.logger.info("first atom, different num neighbors")
#session.logger.info("%s and %s" % (a.atomspec, b.name))
#session.logger.info("%i vs %i" % (len(a.neighbors) - 1, len(b.neighbors)))
break
failed = False
for i, j, k in zip(
sorted([
aa.element.name for aa in a.neighbors
if ((aa is not atom and a is bonded_atom)
or a is not bonded_atom)
]),
sorted([bb.element.name
for bb in b.neighbors]),
sorted([
aa for aa in a.neighbors
if ((aa is not atom and a is bonded_atom)
or a is not bonded_atom)
]),
):
if i != j:
#session.logger.info("failed %s %s, %s" % (i, j, k.atomspec))
failed = True
break
if failed:
break
else:
atoms = atoms.merge(frag)
#session.logger.info("spent %f time fragmenting" % frag_time)
#session.logger.info("spent %f time ranking atoms" % rank_time)
results.add_atoms(atoms)
def test_copy(self):
sub = Substituent("COCH3")
sub = sub.copy(name="COCH3")
self.is_COCH3(sub)
return
def main(argv):
sterimol_parser = argparse.ArgumentParser(
description=
"calculate Boltzmann-weighted Sterimol parameters - see doi 10.1021/acscatal.8b04043",
formatter_class=argparse.RawTextHelpFormatter)
sterimol_parser.add_argument("infiles",
metavar="input files",
type=str,
nargs="+",
help="file containing coordinates and energy")
sterimol_parser.add_argument("-if",
"--input-format",
type=str,
default=None,
choices=["log", "out", "dat"],
dest="input_format",
help="file format of input")
sterimol_parser.add_argument(
"-s",
"--substituent-atom",
type=str,
required=True,
dest="targets",
help="substituent atom\n" +
"1-indexed position of the starting position of the\n" +
"substituent of which you are calculating sterimol\nparameters")
sterimol_parser.add_argument(
"-a",
"--attached-to",
type=str,
required=True,
dest="avoid",
help="non-substituent atom\n" +
"1-indexed position of the starting position of the atom\n" +
"connected to the substituent of which you are calculating\n" +
"sterimol parameters")
sterimol_parser.add_argument(
"-r",
"--radii",
type=str,
default="bondi",
choices=["bondi", "umn"],
dest="radii",
help="VDW radii to use in calculation\n" +
"umn: main group vdw radii from J. Phys. Chem. A 2009, 113, 19, 5806–5812\n"
+ " (DOI: 10.1021/jp8111556)\n" +
" transition metals are crystal radii from Batsanov, S.S. Van der Waals\n"
+ " Radii of Elements. Inorganic Materials 37, 871–885 (2001).\n" +
" (DOI: 10.1023/A:1011625728803)\n" +
"bondi: radii from J. Phys. Chem. 1964, 68, 3, 441–451 (DOI: 10.1021/j100785a001)\n"
+ "Default: bondi")
sterimol_parser.add_argument(
"-l",
"--old-l",
action="store_true",
required=False,
dest="old_L",
help="approximate FORTRAN Sterimol method for determining L\n"
"This is 0.4 + the ideal bond length for a target-H bond\n"
"to outer VDW radii of atoms projected onto L-axis\n"
"Default: L value is from VDW radii of target atom to outer\n"
"VDW radii of atoms projected onto L-axis")
sterimol_parser.add_argument("-t",
"--temperature",
type=float,
default=298.15,
required=False,
dest="temperature",
help="temperature in K\nDefault: 298.15")
sterimol_parser.add_argument(
"-f",
"--frequency",
action="store_true",
default=False,
required=False,
dest="frequency",
help="input files are frequency job output files\n"
"additional average values will be calculated for ZPE, H, G, etc.")
sterimol_parser.add_argument(
"-w0",
"--frequency-cutoff",
type=float,
default=100.0,
required=False,
dest="w0",
help="cutoff frequency for quasi free energy corrections (1/cm)\n" +
"Default: 100 cm^-1")
sterimol_parser.add_argument("-v",
"--verbose",
action="store_true",
default=False,
required=False,
dest="verbose",
help="also print population")
sterimol_parser.add_argument("-o",
"--output",
type=str,
default=False,
required=False,
metavar="output destination",
dest="outfile",
help="output destination\n" +
"Default: stdout")
args = sterimol_parser.parse_args(args=argv)
subs = []
energies = {"E": []}
if args.frequency:
energies["E+ZPE"] = []
energies["H(RRHO)"] = []
energies["G(RRHO)"] = []
energies["G(Quasi-RRHO)"] = []
energies["G(Quasi-Harmonic)"] = []
for infile in glob_files(args.infiles, parser=sterimol_parser):
if args.input_format is not None:
fr = FileReader((infile, args.input_format, infile),
just_geom=False)
else:
fr = FileReader(infile, just_geom=False)
geom = Geometry(fr)
target = args.targets
avoid = args.avoid
end = geom.find(avoid)[0]
frag = geom.get_fragment(target, stop=end)
sub = Substituent(frag, end=end, detect=False)
subs.append(sub)
nrg = fr.other["energy"]
energies["E"].append(nrg)
if args.frequency:
co = CompOutput(fr)
dE, dH, entropy = co.therm_corr(temperature=args.temperature)
rrho_dG = co.calc_G_corr(v0=0,
temperature=args.temperature,
method="RRHO")
qrrho_dG = co.calc_G_corr(v0=args.w0,
temperature=args.temperature,
method="QRRHO")
qharm_dG = co.calc_G_corr(v0=args.w0,
temperature=args.temperature,
method="QHARM")
energies["E+ZPE"].append(nrg + co.ZPVE)
energies["H(RRHO)"].append(nrg + dH)
energies["G(RRHO)"].append(nrg + rrho_dG)
energies["G(Quasi-RRHO)"].append(nrg + qrrho_dG)
energies["G(Quasi-Harmonic)"].append(nrg + qharm_dG)
s = ""
for nrg_type in energies:
energies_arr = np.array(energies[nrg_type])
energies_arr *= UNIT.HART_TO_KCAL
if args.verbose and nrg_type == "E":
s += "\t".join(["B1", "B2", "B3", "B4", "B5", "L", "file"])
s += "\n"
for f, sub in zip(args.infiles, subs):
data = sub.sterimol(
radii=args.radii,
old_L=args.old_L,
)
s += "\t".join([
"%.2f" % data[x]
for x in ["B1", "B2", "B3", "B4", "B5", "L"]
])
s += "\t%s\n" % f
s += "weighted using %s:\n" % nrg_type
data = Substituent.weighted_sterimol(
subs,
energies_arr,
args.temperature,
radii=args.radii,
old_L=args.old_L,
)
if args.verbose:
coeff = boltzmann_coefficients(energies_arr, args.temperature)
coeff /= sum(coeff)
coeff *= 100
for f, c, e in zip(args.infiles, coeff, energies_arr):
s += "%s %.1f%% (%.1f kcal/mol)\n" % (f, c,
e - min(energies_arr))
s += "\t".join(["B1", "B2", "B3", "B4", "B5", "L"])
s += "\n"
s += "\t".join(
["%.2f" % data[x] for x in ["B1", "B2", "B3", "B4", "B5", "L"]])
s += "\n"
s += "\n"
if not args.outfile:
print(s)
else:
with open(args.outfile, "w") as f:
f.write(s)
"when no input file is given, stdin is read and a format must be specified"
)
geom = Geometry(f)
target_list = []
for sub in args.substitutions:
ndx_targets = sub.split('=')[0]
target_list.append(geom.find(ndx_targets))
for i, sub in enumerate(args.substitutions):
ndx_target = target_list[i]
sub_name = '='.join(sub.split('=')[1:])
for target in ndx_target:
if args.form[0] == 'from_library':
sub = Substituent(sub_name)
elif args.form[0] in ['iupac', 'smiles']:
sub = Substituent.from_string(sub_name, args.form[0])
#replace old substituent with new substituent
geom.substitute(sub, target)
geom.refresh_connected()
if args.outfile:
FileWriter.write_xyz(geom, append=False, outfile=args.outfile[0])
else:
s = FileWriter.write_xyz(geom, append=False, outfile=False)
print(s)
type=str,
default=None,
required=False,
metavar="output destination",
dest="outfile",
help="output destination\n" +
"$i in the filename will be replaced with conformer number\n" +
"if a directory is given, default is \"conformer-$i.xyz\" in that directory\n"
+ "$INFILE will be replaced with the name of the input file\n" +
"Default: stdout")
args = makeconf_parser.parse_args()
if args.list_avail:
s = ""
for i, name in enumerate(sorted(Substituent.list())):
sub = Substituent(name)
if sub.conf_num > 1:
s += "%-20s" % name
# if (i + 1) % 3 == 0:
if (i + 1) % 1 == 0:
s += "\n"
print(s.strip())
sys.exit(0)
detect_subs = False
s = ""
skipped = 0
def test_substituent(self):
sub = Substituent("COCH3")
self.json_tester(sub, self.sub_equal)