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Today I've tried compiling `crystaleye` and failed because of a missing dependency:
```xml
wwmm
atom-archiver
0.1
```
The package is not on Maven Central and I couldn't find the …
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From the MDL specs:
"Number the atoms surrounding the stereo center with 1, 2, 3, and 4 in order of increasing atom number (position in the atom block) (a hydrogen atom should be considered the hig…
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Leaving this here so I remember to take care of it and see what's causing the issue. Probably a piece of code enclosed in a rogue #ifdef or something like that.
Basically, the bots get stuck in fro…
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* [:heavy_check_mark:] [chemdraw-converter](https://github.com/BlueObelisk/chemdraw-converter) -- *found [PMR's repo on Bitbucket](https://bitbucket.org/petermr/chemdraw-converter) and [an older repo …
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The sole test in this module is just a dummy and doesn't test anything.
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# Imported repos 20191230:
## euclid
*A Java library for 2D and 3D geometric calculations.*
This is fundamental to several other PMR repos, but development is now in the monolithic github.com/p…
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I have filed an issue https://github.com/timvdm/OpenSMILES/issues/8 requesting explanation of the polymers extension. Since OpenSMILES GitHub repository does not attract much attention, I would like t…
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I recently came across the parallel "Jumbo converters" in [ioChem-BD](https://docs.iochem-bd.org/en/latest/conversion-cml.html) for quantum chemistry code outputs to CML ([Java codebase](https://gitla…
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Add functions to
- parse molecular formula to `list` and back
- create formula of an adduct based on neutral formula and adduct definition
- check if one formula is contained in another
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On the BlueObelisk-SMILES discussion I pointed out a ChEBI record which generated a "%100" because it ran out of closure numbers. The SMILES is technically valid, so I wanted to see what RDKit would d…