def read_gufm_all(filename=data_file):
'''
Parameters
----------
filename
Returns
-------
'''
with open(filename,'rb') as f:
f.readline()
line1 = f.readline().split()
l_max = int(line1[0])
nspl = int(line1[1])
n = l_max*(l_max+2)
gt = _zeros(n*nspl)
tknts = _zeros(nspl+4)
tknts[:3] = [float(x) for x in line1[2:]]
ti = 3
gi = 0
for line in f:
if ti+4 <= len(tknts):
tknts[ti:ti+4] = [float(x) for x in line.split()]
ti += 4
else:
gt[gi:gi+4] = [float(x) for x in line.split()]
gi += 4
gt_out = gt.reshape(n, nspl, order='F')
return gt_out, tknts, l_max, nspl
def read_gufm_all(filename=data_file):
'''
Parameters
----------
filename
Returns
-------
'''
with open(filename, 'rb') as f:
f.readline()
line1 = f.readline().split()
l_max = int(line1[0])
nspl = int(line1[1])
n = l_max * (l_max + 2)
gt = _zeros(n * nspl)
tknts = _zeros(nspl + 4)
tknts[:3] = [float(x) for x in line1[2:]]
ti = 3
gi = 0
for line in f:
if ti + 4 <= len(tknts):
tknts[ti:ti + 4] = [float(x) for x in line.split()]
ti += 4
else:
gt[gi:gi + 4] = [float(x) for x in line.split()]
gi += 4
gt_out = gt.reshape(n, nspl, order='F')
return gt_out, tknts, l_max, nspl
def calculate_hashed_fps_counts(self,nBits):
# count format
fps_hashed_binary = _zeros((len(self.mols),nBits), dtype=int)
fps_hashed_counts = _zeros((len(self.mols),nBits), dtype=int)
for mol_index,mol in enumerate(self.mols):
info={}
fp = _GetMorganFingerprint(mol,radius=self.max_radius,bitInfo=info)
for key,val in info.iteritems():
if val[0][1] in self.radii: #check if the radius is in the selection
fps_hashed_binary[mol_index,key%nBits] = 1
fps_hashed_counts[mol_index,key%nBits] += len(val)
self.fps_hashed_binary = fps_hashed_binary
self.fps_hashed_counts = fps_hashed_counts
def calculate_gt_raw(gt, spl, nleft, l_max=14, jorder=4):
'''
Calculates the Gauss Coefficients in raw ordering given the parameters calculated by inverval() and bspline().
Parameters
----------
gt:
raw data from gufm1 (n x nspl numpy array)
spl:
B-spline basis (jorder numpy array)
nleft:
coordinate of the timeknot to the left of desired time
l_max:
spherical harmonic degree included in model (14)
jorder:
order of B-splines (4)
Returns
-------
Gauss Coefficients for time in raw ordering.
'''
n = l_max * (l_max + 2)
g_raw = _zeros(n)
for k in range(n):
for j in range(jorder):
g_raw[k] += spl[j] * gt[k, j + nleft - 4]
return g_raw
def calculate_hashed_fps(self, nBits):
# count format
fps_hashed_binary = _zeros((len(self.mols), nBits), dtype=int)
fps_hashed_counts = _zeros((len(self.mols), nBits), dtype=int)
for mol_index, mol in enumerate(self.mols):
info = {}
fp = _GetMorganFingerprint(mol,
radius=self.max_radius,
bitInfo=info)
for key, val in info.iteritems():
if val[0][
1] in self.radii: #check if the radius is in the selection
fps_hashed_binary[mol_index, key % nBits] = 1
fps_hashed_counts[mol_index, key % nBits] += len(val)
self.fps_hashed_binary = fps_hashed_binary
self.fps_hashed_counts = fps_hashed_counts
def calculate_gt_raw(gt, spl, nleft, l_max=14, jorder=4):
'''
Calculates the Gauss Coefficients in raw ordering given the parameters calculated by inverval() and bspline().
Parameters
----------
gt:
raw data from gufm1 (n x nspl numpy array)
spl:
B-spline basis (jorder numpy array)
nleft:
coordinate of the timeknot to the left of desired time
l_max:
spherical harmonic degree included in model (14)
jorder:
order of B-splines (4)
Returns
-------
Gauss Coefficients for time in raw ordering.
'''
n = l_max*(l_max+2)
g_raw = _zeros(n)
for k in range(n):
for j in range(jorder):
g_raw[k] += spl[j]*gt[k,j+nleft-4]
return g_raw
def generate(self, xoffset, zoffset, xsize, zsize, xscale, zscale):
size = xsize * zsize
elevs = _zeros(xsize * zsize)
positions = empty(size * 6, dtype=Vector3f)
normals = _zeros(size * 6, dtype=Vector3f._UNIT)
colors = empty(size, dtype=Vector3f)
index = 0
for iz in xrange(zsize):
for ix in xrange(xsize):
# Determine the positions of the quad
p1 = Vector3f(xoffset + ix, 0, zoffset + iz)
p2 = Vector3f(xoffset + ix, 0, zoffset + iz + 1)
p3 = Vector3f(xoffset + ix + 1, 0, zoffset + iz + 1)
p4 = Vector3f(xoffset + ix + 1, 0, zoffset + iz)
positions[index:index + 6] = [p1, p2, p4, p4, p2, p3]
def _read_data(self, data_file=None):
""" read data from datafile
:param data_file:
:return:
"""
if data_file is None:
data_file = self.data_file
with open(data_file,'rb') as f:
f.readline()
line1 = f.readline().split()
l_max = int(line1[0])
nspl = int(line1[1])
if float(line1[2]) < 1000:
bspl_order = int(line1[2])
l1_tknt_loc = 3
else:
bspl_order = 4
l1_tknt_loc = 2
n = l_max*(l_max+2)
gt = _zeros(n*nspl)
tknts = _zeros(nspl+bspl_order)
tknt_l1 = [float(x) for x in line1[l1_tknt_loc:]]
tknts[:len(tknt_l1)] = tknt_l1
ti = len(tknt_l1)
gi = 0
for line in f:
l_tmp = [float(x) for x in line.split()]
nl = len(l_tmp)
if ti+nl <= len(tknts):
tknts[ti:ti+nl] = l_tmp
ti += nl
else:
gt[gi:gi+nl] = l_tmp
gi += nl
gt_out = gt.reshape(n, nspl, order='F')
return gt_out, tknts, l_max, bspl_order
def bspline(time, tknts, jorder=4):
'''
Calculates B-spline and time knot index location for time t.
Parameters
----------
time:
time to calculate
tknts:
array of time-knots
jorder:
order of b-splines
Returns
-------
nleft:
index of the time knot on the left of the interval (tknts[nleft] <= time <= tknts[nleft+1])
spl:
array of dimension jorder (default 4) containing the spline factors at time t.
'''
nleft = interval(tknts, time)
deltal = _zeros(jorder - 1)
deltar = _zeros(jorder - 1)
spline = _zeros(jorder)
spline[0] = 1.0
for j in range(jorder - 1):
deltar[j] = tknts[nleft + j + 1] - time
deltal[j] = time - tknts[nleft - j]
saved = 0.0
for i in range(j + 1):
term = spline[i] / (deltar[i] + deltal[j - i])
spline[i] = saved + deltar[i] * term
saved = deltal[j - i] * term
spline[j + 1] = saved
return nleft, spline
def bspline(time, tknts, jorder=4):
'''
Calculates B-spline and time knot index location for time t.
Parameters
----------
time:
time to calculate
tknts:
array of time-knots
jorder:
order of b-splines
Returns
-------
nleft:
index of the time knot on the left of the interval (tknts[nleft] <= time <= tknts[nleft+1])
spl:
array of dimension jorder (default 4) containing the spline factors at time t.
'''
nleft = interval(tknts, time)
deltal = _zeros(jorder-1)
deltar = _zeros(jorder-1)
spline = _zeros(jorder)
spline[0] = 1.0
for j in range(jorder-1):
deltar[j] = tknts[nleft+j+1] - time
deltal[j] = time - tknts[nleft-j]
saved = 0.0
for i in range(j+1):
term = spline[i]/(deltar[i]+deltal[j-i])
spline[i] = saved + deltar[i]*term
saved = deltal[j-i]*term
spline[j+1] = saved
return nleft, spline
def __init__(self, max_size, stride=8):
""" Constructor.
Parameters
-----------
max_size : (:obj:`int`)
The maximum number of vertices housed within this manager's batch.
stride : (:obj:`int`)
The element size of one vertex.
"""
self._max_size = max_size
self._stride = stride
self._empty = []
self._last = None
self._index_last = 0
# GPU vertex array, buffer object references
self._data = _zeros(max_size * stride, dtype=FLOAT32)
self._vao, self._vbo = create_batch_buffer(self._data.nbytes,
[3, 2, 3], GL_STATIC_DRAW)
def defrag_quick(self):
""" Refactor the first empty chunk in the batch. """
if len(self._empty) == 0: return False
# Pop the first gap and link the prev and next chunks together
removed = self._empty.pop(0)
removed.get_next().set_previous(removed.get_previous())
rlength = removed.get_length()
accum = []
length = 0
current = removed.get_next()
while current is not None and current.is_gap(
) and length < MemoryManager.MAX_REFACTOR:
current.shift(-rlength)
accum.append(current.get_data())
length += current.get_length() / MemoryChunk.MAX_FLOAT_COUNT
current = current.get_next()
if current is None:
# TODO: Need to flatten the accumulated array
self.__store_to_gpu(removed.get_index_first(), accum)
self._index_last -= rlength
else:
accum.append(_zeros(rlength))
self.__store_to_gpu(removed.get_index_first(), accum)
if current.is_gap():
# Next chunk is already a gap, so just make that gap bigger
current.shrink(-rlength)
else:
# Add empty bubble at the end of the accumulated refactor data
bubble = MemoryChunk.create_empty_chunk(
current.get_previous().get_index_last(), rlength)
self._empty.insert(0, bubble)
bubble.set_previous(current.get_previous())
bubble.set_next(current)
return True
def calculate_unhashed_fps(self,
draw_substructures=False,
image_directory='./images_substructures'):
# get the dictionary for the substructures
idxs = []
substr_ids = []
counts = []
for mol_index, mol in enumerate(self.mols):
info = {}
fp = _GetMorganFingerprint(mol,
radius=self.max_radius,
bitInfo=info)
substructure_dictionary = {
k: [mol_index]
for k, v in info.iteritems() if v[0][1] in self.radii
}
substr_ids.append(substructure_dictionary.keys())
idxs.append([mol_index] * len(substructure_dictionary.keys()))
counts.append([
len(info.values()[x]) for x in _arange(0, len(info))
if info.values()[x][0][1] in self.radii
])
# get the smiles for the substructures
amap = {}
substructures_smiles = {
k: [
_MolToSmiles(
_PathToSubmol(mol,
_FindAtomEnvironmentOfRadiusN(
mol, v[0][1], v[0][0]),
atomMap=amap))
]
for k, v in info.iteritems() if v[0][1] in self.radii
}
self.substructures_smiles.update(substructures_smiles)
# generate the images for the substructures if required..
if draw_substructures:
if not _exists(image_directory):
_makedirs(image_directory)
for k, v in info.iteritems():
if k not in self.substructure_dictionary.keys(
) and v[0][1] in self.radii:
image_name = "%s/Molecule_%d_substr_%d.pdf" % (
image_directory, mol_index, k)
env = _FindAtomEnvironmentOfRadiusN(
mol, v[0][1], v[0][0])
amap = {}
submol = _PathToSubmol(mol, env, atomMap=amap)
_MolToFile(mol,
image_name,
size=(300, 300),
wedgeBonds=True,
kekulize=True,
highlightAtoms=amap.keys())
self.substructure_dictionary = self._combine_dicts(
substructure_dictionary, self.substructure_dictionary)
idxs = _array([val for sublist in idxs for val in sublist])
counts = _array([val for sublist in counts for val in sublist])
substr_ids_flattened = [
val for sublist in substr_ids for val in sublist
]
substr_ids = _array(substr_ids_flattened)
self.substructure_ids = substr_ids
if len(self.reference_substructure_keys) == 0:
print(
"No input set of keys for the substructures. \nThus, the substructures present in the input molecules will be considered for the calculation of unhashed fingerprints."
)
columns = _array(list(set(self.substructure_dictionary.keys())))
columns = _sort(columns)
self.columns_unhashed = columns
dimensionality_unhashed = len(columns)
else:
columns = _array(list(set(self.reference_substructure_keys)))
columns = _sort(columns)
self.columns_unhashed = columns
dimensionality_unhashed = len(columns)
fps_unhashed_binary = _zeros((len(self.mols), dimensionality_unhashed),
dtype=int)
fps_unhashed_counts = _zeros((len(self.mols), dimensionality_unhashed),
dtype=int)
# removing the indices corresponding to the substructures in the test molecules not present in the references set of substructures..
idxs = _array([
idxs[x] for x in _arange(0, len(substr_ids))
if substr_ids[x] in self.columns_unhashed
])
counts = _array([
counts[x] for x in _arange(0, len(substr_ids))
if substr_ids[x] in self.columns_unhashed
])
substr_ids = _array([
substr_ids[x] for x in _arange(0, len(substr_ids))
if substr_ids[x] in self.columns_unhashed
])
mapping = _array([(substr_ids[x] == columns).nonzero()
for x in _arange(0, len(substr_ids))])
mapping = mapping.flatten()
if len(mapping) == 0:
print(
"There is no intersection between the substructures \n(i)provided in the reference key set, and\n(ii) the substructures found in the input molecules."
)
return
fps_unhashed_binary[idxs, mapping] = _ones(len(counts))
fps_unhashed_counts[idxs, mapping] = counts
self.fps_unhashed_binary = fps_unhashed_binary
self.fps_unhashed_counts = fps_unhashed_counts
def calculate_unhashed_fps(self,draw_substructures=False,image_directory='./images_substructures'):
# get the dictionary for the substructures
idxs = []
substr_ids = []
counts=[]
substructure_dictionaries = []
for mol_index,mol in enumerate(self.mols):
info={}
fp = _GetMorganFingerprint(mol,radius=self.max_radius,bitInfo=info)
substructure_dictionary = {k:mol_index for k,v in info.iteritems() if v[0][1] in self.radii}
substructure_dictionaries.append({k:mol_index for k,v in info.iteritems() if v[0][1] in self.radii})
substr_ids.append(substructure_dictionary.keys())
idxs.append([mol_index]*len(substructure_dictionary.keys()))
counts.append([ len(info.values()[x]) for x in _arange(0,len(info)) if info.values()[x][0][1] in self.radii])
# get the smiles for the substructures
amap = {}
substructures_smiles = {k:[_MolToSmiles(_PathToSubmol(mol,_FindAtomEnvironmentOfRadiusN(mol,v[0][1],v[0][0]),atomMap=amap))] for k,v in info.iteritems() if v[0][1] in self.radii}
self.substructures_smiles.update(substructures_smiles)
# generate the images for the substructures if required..
if draw_substructures:
if not _exists(image_directory):
_makedirs(image_directory)
for k,v in info.iteritems():
if k not in self.substructure_dictionary.keys() and v[0][1] in self.radii:
image_name="%s/Molecule_%d_substr_%d.pdf"%(image_directory,mol_index,k)
env=_FindAtomEnvironmentOfRadiusN(mol,v[0][1],v[0][0])
amap={}
submol=_PathToSubmol(mol,env,atomMap=amap)
_MolToFile(mol,image_name,size=(300,300),wedgeBonds=True,kekulize=True,highlightAtoms=amap.keys())
#self.substructure_dictionary = self._combine_dicts(substructure_dictionary,self.substructure_dictionary)
for d in substructure_dictionaries:
for k, v in d.iteritems():
l=self.substructure_dictionary.setdefault(k,[])
if v not in l:
l.append(v)
idxs = _array([val for sublist in idxs for val in sublist])
counts = _array([val for sublist in counts for val in sublist])
substr_ids_flattened = [val for sublist in substr_ids for val in sublist]
substr_ids = _array(substr_ids_flattened)
self.substructure_ids = substr_ids
if len(self.reference_substructure_keys)==0:
print "No input set of keys for the substructures. \nThus, the substructures present in the input molecules will be considered for the calculation of unhashed fingerprints."
columns = _array(list(set(self.substructure_dictionary.keys())))
columns = _sort(columns)
self.columns_unhashed = columns
dimensionality_unhashed = len(columns)
else:
columns = _array(self.reference_substructure_keys)
columns = _sort(columns)
self.columns_unhashed = columns
dimensionality_unhashed = len(columns)
fps_unhashed_binary = _zeros((len(self.mols),dimensionality_unhashed), dtype=int)
fps_unhashed_counts = _zeros((len(self.mols),dimensionality_unhashed), dtype=int)
mapping = _array([(substr_ids[x]==columns).nonzero() for x in _arange(0,len(substr_ids))])
mapping = mapping.flatten()
idxs = _array([idxs[x] for x in _arange(0,len(mapping)) if mapping[x].size != 0])
counts = _array([counts[x] for x in _arange(0,len(mapping)) if mapping[x].size != 0])
mapping = _array([mapping[x] for x in _arange(0,len(mapping)) if mapping[x].size != 0])
if len(mapping) == 0:
print "There is no intersection between the substructures \n(i)provided in the reference key set, and\n(ii) the substructures found in the input molecules."
return
fps_unhashed_binary[idxs,mapping] = _ones(len(mapping))
fps_unhashed_counts[idxs,mapping] = counts
self.fps_unhashed_binary = fps_unhashed_binary
self.fps_unhashed_counts = fps_unhashed_counts
def zeros(*shape: int, dtype=np.float32) -> ndarray:
return _zeros(shape, dtype) # type: ignore
def zeros(*shp, dtype="float64"):
return _zeros(shp, dtype=dtype)
def zeros(*shp, dtype='float64'):
return _zeros(shp, dtype=dtype)
def __init__(self, width, height):
self._elevations = _zeros(width * height)
