pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00
Code Issues Packages Projects Releases Wiki Activity

Added support for Python FMCS functors (#3023)

Browse Source 
* Added support for Python FMCS functors

* - changes in response to review
This commit is contained in:
Paolo Tosco
2020-03-23 10:20:57 +00:00
committed by GitHub
parent 349c547de6
commit a6cafc4635
11 changed files with 1352 additions and 234 deletions
Download Patch File Download Diff File Expand all files Collapse all files

16
Code/JavaWrappers/FMCS.i
View File

@@ -36,6 +36,22 @@
%ignore MCSParameters;
%ignore findMCS(const std::vector<ROMOL_SPTR>& mols, const MCSParameters* params);
%ignore checkAtomRingMatch(const MCSAtomCompareParameters& p,
const ROMol& mol1, unsigned int atom1,
const ROMol& mol2, unsigned int atom2);
%ignore checkAtomCharge(const MCSAtomCompareParameters& p,
const ROMol& mol1, unsigned int atom1,
const ROMol& mol2, unsigned int atom2);
%ignore checkAtomChirality(const MCSAtomCompareParameters& p,
const ROMol& mol1, unsigned int atom1,
const ROMol& mol2, unsigned int atom2);
%ignore checkBondStereo(const MCSBondCompareParameters& p,
const ROMol& mol1, unsigned int bond1,
const ROMol& mol2, unsigned int bond2);
%ignore checkBondRingMatch(const MCSBondCompareParameters &p,
const ROMol& mol1, unsigned int bond1,
const ROMol& mol2, unsigned int bond2,
void* v_ringMatchMatrixSet);
%include <GraphMol/FMCS/FMCS.h>
%{