Noel O'Boyle
Noel O'Boyle
It has been mentioned that replacing the multiple close parentheses by a number plus a single parenthesis would be a good compression strategy. This of course is true. What I...
http://advances.sciencemag.org/content/4/7/eaap7885 is relevant but missing. By @isayev et al.
For the following SMILES string, according to the SMILES valence model, there should be one hydrogen on the first nitrogen, but the toolkit reports 0. CN1=NC=CN1 I am using code...
Many toolkits generate aromatic SMILES for Se and Te, by analogy with O and S. I'm not asking that you support these on writing (this is a matter for one's...
Hi there, I'd like to try this out but well, I can't get it to build. And there are no releases. I download and installed sbt-1.0.1.msi for Windows. The build...
I found it useful to comment out lines 376-380 of pymol.py to ensure that the image stayed trimmed. These lines add whitespace in one direction:  Would be nice to...
Using PLIP from conda, I see: ``` **Salt Bridges** +-------+---------+----------+----------------+-----------+-------------+--------------+------+-----------+-------------+--------------+-------------------------+-------------------------+ etc. ``` in the generated RST file. Running this through docutils' rst2html.py doesn't make a table. However, it works fine...
I'm curious whether it would be possible to generate a Python representation of the matcher data structure, and if so, whether that might be even faster at matching (e.g. fewer...
Salt placement is usually great but I came across the following where the Br- overlaps a bond. ``` C=C(C[N+](C)(C)C)OC(=O).[Br-] ``` 
Highlighting via SMARTS is possible, but having an extra checkbox to say "align" would be great. I've missed this multiple times. Not sure how much work this would be for...