Pysmiles

Latest version: v2.0.0

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2.0.0

Version 2.0 is here! This completely overhauls aromaticity detection and correction, and I'm pretty sure it's correct now. If you find a molecule where the aromaticity detection gets it wrong, please open an issue. In addition, pysmiles now parses R/S (/) and E/Z (cis/trans) isomerisms! Pysmiles still can't figure out the priority of substituents, so the result is still not super human readable. See the documentation/readme for the details.

What's Changed
* init draft aromatic by fgrunewald in https://github.com/pckroon/pysmiles/pull/38
* Use charges for determining valence by pckroon in https://github.com/pckroon/pysmiles/pull/42
* Aromatics, round 2 by pckroon in https://github.com/pckroon/pysmiles/pull/41
* Make read_smiles complain when valences are wrong by pckroon in https://github.com/pckroon/pysmiles/pull/44
* EZ Isomerism and R/S chirality continued by pckroon in https://github.com/pckroon/pysmiles/pull/45
* Hypothesis overhaul by pckroon in https://github.com/pckroon/pysmiles/pull/47
* Ez multi by fgrunewald in https://github.com/pckroon/pysmiles/pull/51
* Split off a base parser from read_smiles by pckroon in https://github.com/pckroon/pysmiles/pull/49

New Contributors
* fgrunewald made their first contribution in https://github.com/pckroon/pysmiles/pull/38

**Full Changelog**: https://github.com/pckroon/pysmiles/compare/v1.1.2...v2.0.0

1.1.2

This update releases the networkx version requirement.

What's Changed
* Nx3 by pckroon in https://github.com/pckroon/pysmiles/pull/33


**Full Changelog**: https://github.com/pckroon/pysmiles/compare/v1.1.1...v1.1.2

1.1.1

Fix small issue with tests, which prevented v1.1.0 from being pushed to PyPI.

1.1.0

Allows writing of disconnected molecules, and fixes the writing of halogens, As, and Se.

1.0.2

Fixes issue 23, by allowing the parsing of [as] and [se]

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