Comments (4)
CKannas
commented on September 27, 2024
You can use concurrent.futures package to create a pool of processes and then create jobs (one or more mols per job) for the process pool to execute.
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UnixJunkie
commented on September 27, 2024
contributions are welcome ;)
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UnixJunkie
commented on September 27, 2024
this can be done by other tools (PAR or GNU parallel) also
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UnixJunkie
commented on September 27, 2024
I will not do that.
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Related Issues (15)
- paralellize on a per molecule basis HOT 1
- go for heavy atom only RMSD? HOT 3
- add verbose option HOT 1
- add visualize option
- factorize code more HOT 3
- optional alignment by crippen contribs
- run on the dataset from Ebejer and monitor quality
- add proper CLI parsing HOT 1
- for visualization purposes: it is best if all conformers are superposed to the first one HOT 1
- faster rmsd pruning HOT 1
- proper parsing of CLI args HOT 1
- add ocaml driver for CLI and parallelization HOT 2
- try rdkit's ETKDG HOT 1
- create a pip installer? HOT 2
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