albertogilf comments

Repositories
Issues
Comments

Results 3 comments of


                                            albertogilf

Substructure matching problem using smirks notation

Is not the Chem.AddHs() mol.UpdatePropertyCache calculating them? In the issue from 4 years ago someone wanted to do the same thing and they commented: https://github.com/rdkit/rdkit/issues/2512 "rdkit.Mol from SMARTS assigns incorrect...

libnd4j - undefined reference to `sd::PrintTo(sd::NDArray const&, std::ostream*)

Hi, very interested in the PR from @agibsonccc I am creating new NDArrays with the function Nd4j.create(features) and the shape information takes long and it is not working in the...

Is there a way to get "Kingdom", "Super Class", "Class", "Sub Class" information from the search results?

Hi XinsongDu, I am Alberto Gil, the main developer of CMM are you using the R API? If so, there is not such possibility yet. However, if you are using...