rdkit

mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00

Files

Paolo Tosco 7f71c7033d - made the ResonanceMolSupplier really lazy, i.e. resonance structure

enumeration is only carried out when the user asks for a structure
  or when the user explicitly request that calling the enumerate()
  member function. This makes object creation fast and enables
  calling getNumConjGrps(), getBondConjGrpIdx() and getAtomConjGrpIdx()
  member function without incurring in the cost of necessarily
  enumerating resonance structures
- fixed some int/unsigned int inconsistencies
- now bonds and atoms with do not belong to conjugated groups
  get a -1 index
- added a few Python wrappers
- added a few tests
- removed unused variables from Code/GraphMol/ForceFieldHelpers/MMFF/Builder.cpp
- fixed ResonanceMolSupplier Java wrappers which were really broken

2015-11-03 14:57:56 +00:00

Catalogs

Catalog::setCatalogParams needs to be virtual now

2015-07-15 11:27:11 -04:00

ChemicalFeatures

Major conversion of std::string API to const std::string &

2015-09-25 15:15:59 -04:00

cmake/Modules

removed bare except statements

2015-09-07 13:27:14 +02:00

DataManip

initial set of changes introducing python3 support