29 11 18
When I wrote the article entitled A few thoughts on scientific software one of the responses I got was that people did not know about the existence of open-source chemistry toolkits so I thought I'd publish a page that hopefully prevent stop people reinventing the wheel. Here are a few open-source cheminformatics toolkits that I'm aware of.
As a follow up I thought I'd put together a list of useful python libraries for data science
As always happy to hear comments or suggestion for additions.
31 10 18
OpenEye have announced the release of OpenEye Toolkits v2018.Oct. These libraries include the usual support for C++, Python, C#, and Java. HIGHLIGHTS:
- Omega TK now includes a method specifically tuned to sample macrocyclic conformational space.
- FastROCS TK is now available in C++ and Java.
- Quacpac TK includes improvements to the tautomer functionality.
Full details are in the Release notes.