"Can you also input minimum required numbers of atoms, and is this possible across all elements? This would be more flexible for the user
Also, ring count filters would be of practical relevance, and - if possible - a filter of undesired functional groups (such as e.g. PAINS)
How are solvents and counterions dealt with - are they simply stripped, or are there options the user can set how they are dealt with?"
Which of these, do you think we should implement (if any) before publication?
How are protonation states assigned during standardization, at ph7 or otherwise?
These were his comments:
"Can you also input minimum required numbers of atoms, and is this possible across all elements? This would be more flexible for the user Also, ring count filters would be of practical relevance, and - if possible - a filter of undesired functional groups (such as e.g. PAINS) How are solvents and counterions dealt with - are they simply stripped, or are there options the user can set how they are dealt with?"
Which of these, do you think we should implement (if any) before publication?
How are protonation states assigned during standardization, at ph7 or otherwise?