Releases: InnocentBug/G-BigSMILES
Releases · InnocentBug/G-BigSMILES
0.3.2
What's Changed
- fixed TwoConsecutiveBondDescriptors exception by @gervasiozaldivar in #66
Full Changelog: 0.3.1...0.3.2
0.3.1
fixing release for pypi
0.3.0
What's Changed
- Reimplement the inner workings by using a grammar by @InnocentBug in #60
- Fix distrubtions by @InnocentBug in #67
- fixed typo by @gervasiozaldivar in #62
- Two consecutive bond descriptors by @gervasiozaldivar in #65
New Contributors
- @gervasiozaldivar made their first contribution in #62
Full Changelog: 0.2.2...0.3.0
Bugfix, controlling probability to enter a stochastic object.
What's Changed
- Upating Notebooks to include different types of Graphs by @InnocentBug in #57
- More si ex by @InnocentBug in #58
Full Changelog: 0.2.1...0.2.2
0.2.1
0.2.0
What's Changed
- Resname identification and Initial molecule embedding. by @InnocentBug in #47
- Enable the assignment of Forcefiled parameters to generated molecules. by @InnocentBug in #48
- More elaborate exception for forcefield issues. by @InnocentBug in #49
- Stochastic atom graph, new feature by @InnocentBug in #50
- Rename to G-BigSMILES by @InnocentBug in #52
- Updating README to install with pip by @InnocentBug in #53
- Release pypi by @InnocentBug in #54
- Release pypi by @InnocentBug in #55
Full Changelog: 0.1.1...0.2.0