François Bérenger

I assume you are under a unix-like; if not then good luck.

This should solve your problem: ```bash export LD_LIBRARY_PATH=/usr/local/cuda-9.2/lib64:${HOME}/src/ASE_ANI/lib:${LD_LIBRARY_PATH} ``` This issue could be closed.

Hi from Tokyo @bannanc , How did you manage to make the test run? I am still fighting with it; my latest trial script: https://github.com/isayev/ASE_ANI/issues/45 Regards, Francois.

For the missing Python.h file; you might be missing some system package: ```bash $ locate Python.h [...] /usr/include/python3.10/Python.h [...] $ dpkg -S /usr/include/python3.10/Python.h libpython3.10-dev:amd64: /usr/include/python3.10/Python.h ``` I assume you are...

this issue could be closed

maybe for float and int params, we could use an optional bounds argument defaulting to none

An exception should be raised on such cases. Silently ignoring atoms is really bad.

I have a prototype in there: https://github.com/UnixJunkie/molenc/blob/master/bin/molenc_rdfrag.py But I still need to check what it is doing by hand on a non trivial example. So, let's say this is under...

The general idea is that you have as input a molecule in SMILES format. The output is also SMILES, but atom map numbers are used to encode the fragment id...

Currently, I also output a PNG with "atom notes" to help in verifying the algorithm.