padelpy
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ecrl
A Python wrapper for PaDEL-Descriptor software
Hi tjkessler, Hope you are doing well. I have added the the threads arguments to from_smiles, from_sdf and from_mdl functions, so that user can choose to use single thread if...
file with .sdf of MOFs failed to calculate fingerprint and descriptors by Padelpy (verasion 0.1.11)
Hello, I'm trying to generate the PaDEL 3D descriptors for a small dataset; I've set the as the code snip below and prepared an XML file the 3D descriptors set...
Hello I want to know if the library is compatible on GPU? The PadelPy library on CPU is quite slow to generate fingerprints of around ~10000 molecules it takes me...
The current implementation does not support controlling the maximum time for each molecule. But there are some cases that `PaDEL` is not capable of computing descriptors because of force field...
This PR cleans up temp files that remains after a keyboard interrupt. I was also wondering whether you are willing to do a conda-forge release of this package. Thanks
When I run the KlekotaRoth descriptor the run is not finishing, even though I get the results normally. Interrupting the run I get this log: ``` KeyboardInterrupt --------------------------------------------------------------------------- KeyboardInterrupt Traceback...
Hi I am using this library for my projects and found out that there are some descriptors which will give different values for different run. In the below figures the...
I was trying to fingerprint SMILES from a dataset but unable to get the descriptors using padelpy.from_smile for some SMILES in the dataset. For example these SMILES: 'C=C', '[H]CCCP(CCCNC(=O)C(=O)N[H])c1ccccc1', '[H]CCCP(CCCCCCCC)CCCNC(=O)C(=O)N[H]',...
Hello, when calling from_smiles function, when the input is C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C( N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O will be reported as an error, Do you know how to solve this problem? thank you very much! Code：...
