shape-it

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dbOutWriter error during basic install

2

Hi, I am trying to compile this under Debian running on WSL2. OpenBabel 3 appears to be correctly recognized yet I seem to get these OpenBabel-related errors: `error: expected primary-expression...

Evert-Homan

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. ++...

Mirrty

If I run the command: ``` shape-it -r mol1.sdf -d mol2.sdf -o mol1-ref-out.sdf -s mol1-ref-score.txt --noRef ``` The stdout suggest the option to suppress the reference in the output sdf...

dww100

CMake Path Issue when Using RDKit Conda Install

4

Thanks for making this available through RDKit! When I compiled the code, I ran into issues with CMake not finding RDKit libs. I believe this is because I have RDKit...

kheyer