$chart
);
});
</script>
"""
#: Currently supported chart kinds
CHART_KINDS = ["scatter", "column"]
#: Currently supported tooltip options
TOOLTIP_OPTIONS = "struct"
if AP_TOOLS:
#: Library version
VERSION = apt.get_commit(__file__)
# I use this to keep track of the library versions I use in my project notebooks
print("{:45s} (commit: {})".format(__name__, VERSION))
else:
print("- loading highcharts...")
display(HTML(HIGHCHARTS))
class ColorScale():
"""Used for continuous coloring."""
def __init__(self, num_values, val_min, val_max):
self.num_values = num_values
self.num_val_1 = num_values - 1
self.value_min = val_min
self.value_max = val_max
from rdkit.Chem import AllChem as Chem
from rdkit.Chem import PandasTools as PT
from . import tools, hc_tools as hct
try:
from misc_tools import apl_tools as apt
AP_TOOLS = True
except ImportError:
AP_TOOLS = False
if AP_TOOLS:
#: Library version
VERSION = apt.get_commit(__file__)
# I use this to keep track of the library versions I use in my project notebooks
print("{:45s} (commit: {})".format(__name__, VERSION))
else:
print("{:45s} ({})".format(__name__, time.strftime("%y%m%d-%H:%M", time.localtime(op.getmtime(__file__)))))
def init_PT():
"""create a dummy df to initialize the RDKit PandasTools (a bit hacky, I know)."""
init = pd.DataFrame.from_dict({"id": [123, 124], "Smiles": ["c1ccccc1C(=O)N", "c1ccccc1C(=O)O"]})
PT.AddMoleculeColumnToFrame(init)
init_PT()
def move_col(df, col, new_pos=1):
"""
from mol_frame import tools as mft
from mol_frame.mol_images import mol_img_tag, b64_mol, add_coords, rescale
from mol_frame.viewers import show_grid, write_grid
molvs_s = Standardizer()
molvs_l = LargestFragmentChooser()
molvs_u = Uncharger()
x = b64_mol # make the linter shut up
try:
from misc_tools import apl_tools
AP_TOOLS = True
#: Library version
VERSION = apl_tools.get_commit(__file__)
# I use this to keep track of the library versions I use in my project notebooks
print("{:45s} ({})".format(__name__, VERSION))
except ImportError:
AP_TOOLS = False
print("{:45s} ({})".format(
__name__,
time.strftime("%y%m%d-%H:%M", time.localtime(op.getmtime(__file__))),
))
try:
import holoviews as hv
hv.extension("bokeh")
from bokeh.models import HoverTool
