Universe.from_smiles guide

[cbouy]

Requested by @richardjgowers in MDAnalysis/mdanalysis#2707 (comment)

[lilyminium]

I built these here: http://mdauserguide.minium.com.au/en/pr69/universe.html#constructing-from-smiles

[lilyminium]

Could you please add rdkit to requirements.txt as well, that's why RTD is broken at least.

I'm not sure that this will work, given that I think your SMILES stuff is still in the dev version? So this may have to wait until the next release

[cbouy]

I'm not sure that this will work, given that I think your SMILES stuff is still in the dev version? So this may have to wait until the next release

Yes it's still in a PR for now

[cbouy]

It's been merged to develop and scheduled for 2.0.0

[lilyminium]

Thanks @cbouy! I might ask you to write up a short doc on the rdkit format in a little while (similar to the ones in #77) but I'll try to sort out versioning first.

[lilyminium]

@cbouy would you mind rebasing on master and seeing if RTD can build after? Thank you!

[cbouy]

@lilyminium looks like you might have to get in touch with the RTD team so that they can increase the memory limit allocated to this project. The build fails when installing the dependencies needed by RTD (creating the environment works just fine).

[lilyminium]

Thanks @cbouy, I thought I fixed that in master but looks like rdkit pushed it over the edge again.

[lilyminium]

Thanks to the wonderful folks at ReadTheDocs, the test builds now! Unfortunately master is still for MDA version 1.0.0. Could I ask you to close this request to master and open a new one to develop please, @cbouy? And to add yourself to doc/source/AUTHORS :-)

[cbouy]

Done!