rdkit.Avalon.pyAvalonTools module¶
Module containing functionality from the Avalon toolkit.
- The functions currently exposed are:
GetCanonSmiles() : return the canonical smiles for a molecule
- GetAvalonFP()return the Avalon fingerprint for a molecule as
an RDKit ExplicitBitVector
- GetAvalonCountFP()return the Avalon fingerprint for a molecule as
an RDKit SparseIntVector
- Generate2DCoords()use the Avalon coordinate generator to create
a set of 2D coordinates for a molecule
Each function can be called with either an RDKit molecule or some molecule data as text (e.g. a SMILES or an MDL mol block).
See the individual docstrings for more information.
- class rdkit.Avalon.pyAvalonTools.StruChkFlag(*values)¶
Bases:
IntEnum- alias_conversion_failed = 2¶
- atom_check_failed = 256¶
- atom_clash = 128¶
- bad_molecule = 1¶
- dubious_stereo_removed = 64¶
- either_warning = 16¶
- fragments_found = 8¶
- recharged = 1024¶
- size_check_failed = 512¶
- stereo_error = 32¶
- stereo_forced_bad = 2048¶
- stereo_transformed = 4096¶
- template_transformed = 8192¶
- transformed = 4¶
