CIRpy

CIRpy copied to clipboard

The documentation is very limited regarding the meaning of these two properties. I can guess that one of them indicates the number of aromatic rings in the molecule, but what...

martinwk

Convert to Python3

2

using : find . -name '*.py' | xargs 2to3 -w

ralic

Dear CIRpy developers, I would like to give you a code sample that could be useful for many people and could be provided in some form in the basic documentation...

Glxblt76

On Windows the default encoding is often set to `cp1252`. Specifying the encoding as UTF-8 when reading `README.rst` to ensure that Python interprets the file using the correct character encoding.

xruifan

Hi All, if anyone is looking for an alternative name resolver we have built another version that uses a local copy of OPSIN here: https://github.com/JacksonBurns/py2opsin

JacksonBurns

Smiles resolution of 5263-34-3

1

with ``cirpy.resolve('5263-34-3', 'smiles')`` the result is '[Cl]|[Hg]|12|[OH+]=C(CC[OH+]|1C)NC3CCCCC23' which I don't think is valid. I believe this is the compound it should resolve to: https://pubchem.ncbi.nlm.nih.gov/substance/273559422 CIRpy version: v1.0.2

alrichardbollans