Mirrty

Core constrained embedding problem

1

I would like to generate conformers for my molecule (see attached), with core atoms constrained in 3D. I tried the following steps, but I got an error : ``` m1=Chem.MolFromMolFile('mymol.mol')...

ML partial charges

2

Hello @hesther, thank you for this nice tool! I would like to try ML-based charges, but it doesn't work for me: ``` 752 if train_args.features_scaling != predict_args.features_scaling: 753 raise ValueError('If...

MakeFile issue for RDKit libraries

1

I am having some troubles compiling the package during 'make' : > anaconda3/envs/my-rdkit/lib/libRDKitGraphMol.so: undefined reference to `std::__cxx11::basic_istringstream::basic_istringstream()@GLIBCXX_3.4.26' I was trying to add `-D_GLIBCXX_USE_CXX11_ABI=0` in MakeFile, but it didn't help. ++...