Irfan Alibay

So 2.1.0 is going to be 3.7+ but according to NEP29, we don't drop 1.19 until June 2022 (see: https://numpy.org/neps/nep-0029-deprecation_policy.html#drop-schedule). I would be in favour of waiting until we can...

> Is this something we can work on now now? I think this would be a great feature for ease of use and avoiding strange errors. I believe this is...

I'm moving this to target 2.4.0 instead.

> 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...

> 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...

@cbouy if you can update this against develop I'll put this next up on my review list.

> @IAlibay this is still listed for 2.0 — is this realistic and essential? Essential - probably not. I added in all the RDKits because it would be really great...

> 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...

I'm definitely for having everything in MDA units, however it should be documented in the docstring if it's not already.

I disagree, verbosity is a direct attribute of run imho, plus sometimes I'll dry run with verbosity and re-run without.