molvs/charge.py
def _get_neg_skip(self, mol, pos_count):
        """Get negatively charged atoms to skip (up to pos_count)."""
        neg_skip = set()
        if pos_count:
            # Get negative oxygens in charge-separated nitro groups TODO: Any other special cases to skip?
            for occurrence in mol.GetSubstructMatches(self.nitro):
                neg_skip.add(occurrence[-1])
                if len(neg_skip) >= pos_count:
                    return neg_skip
            # Get strongest ionized acids
            for position, pair in enumerate(self.acid_base_pairs):
                for occurrence in mol.GetSubstructMatches(pair.base):
                    neg_skip.add(occurrence[-1])
                    if len(neg_skip) >= pos_count:
                        return neg_skip
        return neg_skip
def _get_neg_skip(self, mol, pos_count):
        """Get negatively charged atoms to skip (up to pos_count)."""
        neg_skip = set()
        if pos_count:
            # Get negative oxygens in charge-separated nitro groups TODO: Any other special cases to skip?
            for occurrence in mol.GetSubstructMatches(self.nitro):
                neg_skip.add(occurrence[-1])
                if len(neg_skip) >= pos_count:
                    return neg_skip
            # Get strongest ionized acids
            for position, pair in enumerate(self.acid_base_pairs):
                for occurrence in mol.GetSubstructMatches(pair.base):
                    neg_skip.add(occurrence[-1])
                    if len(neg_skip) >= pos_count:
                        return neg_skip
        return neg_skip
def _get_neg_skip ( self , mol , pos_count ) : neg_skip = set ( ) if pos_count : # Get negative oxygens in charge-separated nitro groups TODO: Any other special cases to skip? for occurrence in mol . GetSubstructMatches ( self . nitro ) : neg_skip . add ( occurrence [ - 1 ] ) if len ( neg_skip ) >= pos_count : return neg_skip # Get strongest ionized acids for position , pair in enumerate ( self . acid_base_pairs ) : for occurrence in mol . GetSubstructMatches ( pair . base ) : neg_skip . add ( occurrence [ - 1 ] ) if len ( neg_skip ) >= pos_count : return neg_skip return neg_skip
Get negatively charged atoms to skip (up to pos_count).
Get negatively charged atoms to skip ( up to pos_count ) .