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RDKit
Open-source cheminformatics and machine learning.
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Namespaces | |
RDKit | |
Std stuff. | |
Functions | |
RDKIT_FILEPARSERS_EXPORT bool | RDKit::IsBlacklistedPair (Atom *beg_atom, Atom *end_atom) |
RDKIT_FILEPARSERS_EXPORT void | RDKit::ConnectTheDots (RWMol *mol, unsigned int flags=0) |
RDKIT_FILEPARSERS_EXPORT void | RDKit::StandardPDBResidueBondOrders (RWMol *mol) |
RDKIT_FILEPARSERS_EXPORT bool | RDKit::SamePDBResidue (AtomPDBResidueInfo *p, AtomPDBResidueInfo *q) |
Variables | |
static const unsigned int | RDKit::ctdIGNORE_H_H_CONTACTS = 0x1 |