Releases: rowansci/rowan-python
Releases · rowansci/rowan-python
Release list
Increase rdkit version requirement
v1.1.1 Update version
Add rowan_rdkit
New API Format
This is a full rewrite of the Rowan Python API, with the goal of exposing more functionality to end users in a modular way that can easily scale as our number of features grows.
We've replaced the somewhat opaque Client functions with Folder, Workflow, and Calculation objects. For users who liked the high-level API behind rowan.Client.compute(), we've defined a rowan.compute() function that's almost the same. Full documentation available on our site.
These changes are not backwards-compatible, so older scripts will need to stay using rowan-python==0.0.5.
More Workflows Supported
Pass More Data Back
v0.0.4 pass more data back for alex
Add tautomer/conformer
Add pKa, delete(), is_finished()
v0.0.2 updates