acquaregia

multiple smarts in --cut-smarts

10

I have large database 500K compounds and I am interested in finding only few transforms. Ideally I would like to give transform in the form of smirks. I understand that...

Hi the line in ./sample_from_model.py -m gdb13_exp/models/model.trained.100 --with-likelihood should be changed into ./sample_from_model.py -m gdb13_exp/models/model.trained.100 --with-nll or change it in the code to reflect the readme and add the meaning...

template_extractor

2

Good morning, unpon installing the pip package pip install rdchiral the version 1.0.0 ins installed among the installed modules I miss template_extractor.py I see that there is a commit where...

unexpected template extracted

2

Hi I have a strange case where the template extractor gives unexpected results. I am cleaning up my reaction database and use the template extractor to spot low quality data....