chem

Utility functions and types for chemistry.

Functions

convert(files, output[, extra])	Convert one or more molecule files into another using openbabel.
load_sdf_library(file[, split_strategy])	Loads an SDF library containing multiple molecules with potentially multiple isomers each, and creates an IsomerCollection for all of them.
mcs(*mols)	Finds the maximum common substructure (MCS) between multiple molecules.
merge_libraries(base, other)
result_check(func[, none_check, false_check])	Calls an RDKit or Openbabel function and raises an exception if something goes wrong, instead of just returning None.
rmsd(mol, ref)	Calculate the unaligned root-mean-square deviation between all conformers of an isomer and a reference molecule.
save_sdf_library(file, mols[, conformers, ...])	Saves a list of IsomerCollection instances to an SDF file.
save_smiles(file, smiles)	Saves a list of SMILES to a .smi file.

Classes

Conformer(rd_conf, parent[, _rd_parent])	Thin shim layer for rdkit conformers.
Isomer(rd_mol)	Thin shim layer for rdkit molecules.
IsomerCollection(molecules)	Represents a collection of isomers / enumerations of a molecule.

Exceptions

ChemistryException

Exception raised for issues with executing RDKit or Openbabel