Raise error if SMIRKS pattern has no indexed atoms? or update is_valid?

MobleyLab / chemper

Repository for Chemical Perception Sampling Tools

MIT License

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Raise error if SMIRKS pattern has no indexed atoms? or update is_valid? #84

Closed bannanc closed 4 years ago

bannanc commented 5 years ago

Right now ChemPer substructure searches expect SMIRNOFF type SMIRKS patterns, that is SMARTS patterns with indexed atoms and no reaction (>>) or multiple molecule (.) symbols.

I think it would be beneficial to include these checks in the is_valid function since those are the only patterns that make sense for use with the ChemPer toolkit.

bannanc commented 4 years ago

closed by #82