Update rdkit/shape-it #RDKit #shape-it #cheminformatics

Today I tried to build rdkit/shape-it because I could not build shape-it with current version of rdkit. So I struggled error message to fix the issue.(I’m not so good at C++ ;P) There are two issues in the current code.1. Version of c++ in the CMakeLists.txt is old, so I changed it from c++14 to

Comparison between native implemented shape align method of rdkit and rdkit-shape-it #chemoinformatics #RDKit #Shape-based-align

I need to walk with crutches additional two weeks but getting better ;) I hope I would like to start running as soon as possible…. I posted about rdkit shape-it implementation before. I think it’s really useful open source package because it works very fast and can use as python library. It means that you

Update announcement of shape-it #chemoinformatics #RDKit #shape-it

The end of the last year, I tried to update shape-it and shared my code on github. My new version of shape-it could supports openbabel3.xhttps://github.com/iwatobipen/shape-it-ob3 After that, I got really wonderful offer from @dr_greg_landrum. He modified the code which uses RDKit instead of Openbabel and be used as library instead of command line tool. It’s