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

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’sContinue reading “Update announcement of shape-it #chemoinformatics #RDKit #shape-it”