Searched defs:calcfp (Results 1 – 5 of 5) sorted by relevance
339 def calcfp(self, *args, **kwargs): member in ChemSeries
351 public function calcfp($fptype="FP2") { function in baphpel\\Molecule
472 def calcfp(self, fptype="FP2"): member in Molecule
1988 void ChainManager::CompareAndWarn(ForceParameters calcfp, ForceParameters readfp) in CompareAndWarn()
1043 def calcfp(self, fptype="rdkit", opt=None): member in Molecule