François Bérenger

Hello, Currently, there is the feature: ``` set optking { frozen_dihedral = (" 1 2 3 4 ") } ``` Since one might start from a very reasonable conformer, there...

~/.local/lib/python3.10/site-packages/rdkit-stubs/Chem/rdMolDescriptors.pyi:185: error: Duplicate argument "self" in function definition

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**Describe the bug** while running mypy on a Python rdkit script, I got the reported error **To Reproduce** mypy some_rdkit_script.py **Expected behavior** no such error **Screenshots** N/A **Configuration (please complete...

I suspect self should not be there two times. #### Reference Issue Fixes https://github.com/rdkit/rdkit/issues/7554 #### What does this implement/fix? Explain your changes. #### Any other comments?

command-line tool

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Hello, Is there a way to have a command-line tool for this use case: - I am in a terminal - I want to create a 2D picture (as a...

conf-gmp v4 doesn't install anymore

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opam v2.1.6 On an Ubuntu system, I get: ```bash $ opam install conf-gmp The following actions will be performed: - install conf-gmp 4 Processing actions -> retrieved conf-gmp.4 (cached) [ERROR]...

Hello, Let's say I trust my starting conformer (e.g. from a docked ligand in a xtal structure). Is it possible to do psi4 geometry optimization while having the rotatable bonds...

AttributeError: module 'tmap' has no attribute 'Minhash'

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```# ~/src/map4/map4/map4.py -i Ephrin.smi -o Ephrin.tsv Traceback (most recent call last): File "/home/berenger/src/map4/map4/map4.py", line 182, in main() File "/home/berenger/src/map4/map4/map4.py", line 137, in main calculator = MAP4Calculator(args.dimensions, args.radius, args.is_counted, args.is_folded) File...

ask the user sigma, then store sigma^2