Cédric Bouysset

Hi, I'm having the same bug with `CN(C)C=[N+]=[N-]`. Tested with the following versions of RDKit: - `2020.03.1`, `2020.03.6` --> works - `2020.09.1`, `2020.09.3` --> works, but `supp.atEnd()` returns `True` -...

I changed the results attribute to store an array of dict for each frame, and I added a static method to list available descriptors

Regarding the output given to users, I'm still scratching my head over 2 things: For fingerprints, apart from hashed fp which have a predefined number of bits in length, and...

I think the point of the wrapper is to make things easy for people who are not necessarily familiar with RDKit, and the fingerprint object can be a bit intimidating...

@IAlibay just updated, looks like the error is related to #2958 "as usual" 😅

I think this is the RDKit PR with the lowest priority and I don't mind if it's not in 2.0 In terms of remaining work it's mostly an API question...

Critical PRs would be #3044 and #3324 #3325 would be nice to have in 2.0 as well #2912 (this one) can come later and finally #2900 which is very optional...

I added a metaclass and a base class for "formatters" (i.e. classes that can modify the representation of other objects in interactive shells/notebooks), in case we want to add another...

Hi both of you, and thanks a lot @DrrDom for contributing. The SMARTS patterns used in ProLIF are indeed too simple in some cases and can incorrectly detect or miss...

@DrrDom yes good suggestion, I've created a discussion #77. And yes, ProLIF doesn't really consider charge delocalization and resonance structures. In the past, I've proposed the snippet in [here](https://github.com/chemosim-lab/ProLIF/issues/24#issuecomment-902051309) to...