chore: dependency updates, performance optimizations, and bug fixes#37
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alexey-krasnov wants to merge 21 commits intothomas0809:mainfrom
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chore: dependency updates, performance optimizations, and bug fixes#37alexey-krasnov wants to merge 21 commits intothomas0809:mainfrom
alexey-krasnov wants to merge 21 commits intothomas0809:mainfrom
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…l to os.cpu_count for input images greater that 100
…0. Implemented function read_requirements in setup.py for reading requirements.txt
chore: incorporated commits from thomas0809/MolScribe, updated dependencies, optimized worker allocation
…rying to implement new versio of albumentations
…rying to implement new versio of albumentations
…imm, torch, transformers versions
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@alexey-krasnov Really appreciate your contribution. Sorry that I don't have enough time to maintain this repo. I made a few comments to this PR.
…functional_group method
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The code has been removed: AllChem.Compute2DCoords(mol) and the part for #Dynamically adjust num_workers based on the number of images in list
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@thomas0809 , glad to help! Thank you for this amazing project. |
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This PR includes several important dependency updates, performance optimizations, and bug fixes:
Dependency Updates:
transformersto>=4.47.0,<=4.52.4for improved compatibilityrdkit-pypi>=2021.03.2tordkit>=2024.3.5for enhanced chemical functionalityopencv-python>=4.10.0.84andnumpy>=1.19.5,<2.0albumentationswith proper class importstimm,torch, andtransformersversions for compatibilityPerformance Optimizations:
num_workersbased on the number of images in list for more consistent performancebatch_size=32for Apple MPSBug Fixes:
(CH2)5in condensed formulasAllChem.Compute2DCoords(mol)from_expand_functional_groupmethod to preserve original molecular coordinates and maintain layout consistency with input imagesCode Improvements:
read_requirementsfunction insetup.pyfor readingrequirements.txt.gitignoreto include*.egg-info