Tags · ur-whitelab/exmol

v1.0.0

bumped selfies to v2 (#69)

Made num_samples actually be number of samples in STONED (#67)

Add URL Encoding to Chemed (#65)

* Update exmol.py

* Bumped version

* Update changelog.rst

Fixed chemed similarity bug (#60)

* Fixed chemed similarity bug

* Update changelog.rst

* Update version.py

Fixed version

Issue 43 (#44)

* Fix upper limit of randint

* Update changelog.rst

* Update version.py

Bumped for release of 0.3.2

V03 hotfix (#25)

* Fixed num_samples not passed correctly
* Fixed unparsable simles coming from pubchem

PubChem - v0.3.0 (#24)

* Finished PubChem implementation

* Disabling 3.9 until we can solve pip

* Removed ZINC, switched to pubchem