Open merkys opened 3 years ago
This can be offset by removing chiral setting from tetrahedral chiral centers with less than four distinct neighbours. Added procedure Chemistry::OpenSMILES::clean_chiral_centers()
to do that in v0.4.4.
This can be offset by removing chiral setting from tetrahedral chiral centers with less than four distinct neighbours. Added procedure
Chemistry::OpenSMILES::clean_chiral_centers()
to do that in v0.4.4.
Some exotic cases, for example COD entry 2211925, suffer from this problem despite Chemistry::OpenSMILES::clean_chiral_centers()
. It seems that proper ring detection has to be performed in order to deal with this issue.
It has been observed that tetrahedral chirality setting at anomeric centers changes randomly in print via
Chemistry::OpenSMILES::Writer::write_SMILES()
. Failcase:N[C@@]12NC(N[C@]2(NC(N1))N)
.