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cheminformatics-microservice

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 07 Sep 2023Publisher:Zenodo
Authors: Venkata, Chandrasekhar; Sharma, Nisha; Schaub, Jonas; Steinbeck, Christoph; Rajan, Kohulan;
Code repository: https://github.com/Steinbeck-Lab/cheminformatics-microservice/tree/v1.5.0

doi: 10.5281/zenodo.8336440 , 10.5281/zenodo.8420414 , 10.5281/zenodo.10513270 , 10.5281/zenodo.13867839 , 10.5281/zenodo.14845649 , 10.5281/zenodo.14639877 , 10.5281/zenodo.12530784 , 10.5281/zenodo.17433394 , 10.5281/zenodo.15575699 , 10.5281/zenodo.8326718 , 10.5281/zenodo.17473084 , 10.5281/zenodo.15518695 , 10.5281/zenodo.18799965 , 10.5281/zenodo.12662833 , 10.5281/zenodo.16890410 , 10.5281/zenodo.15629761 , 10.5281/zenodo.14639653 , 10.5281/zenodo.8337692 , 10.5281/zenodo.15167836 , 10.5281/zenodo.7745987 , 10.5281/zenodo.18977583 , 10.5281/zenodo.17359084 , 10.5281/zenodo.17660784 , 10.5281/zenodo.16320775 , 10.5281/zenodo.18979101 , 10.5281/zenodo.17669856 , 10.5281/zenodo.15519509 , 10.5281/zenodo.17407269 , 10.5281/zenodo.19065753 , 10.5281/zenodo.18230515 , 10.5281/zenodo.18233299 , 10.5281/zenodo.14844925 , 10.5281/zenodo.10474129 , 10.5281/zenodo.14104033 , 10.5281/zenodo.8407344

cheminformatics-microservice

Abstract

1.5.0 (2023-09-11) Features extend Tanimoto similarity calculation functionality (6e89091) include CDK CircularFingerprinter (f728c92) Bug Fixes added empty molecule checks for sugar removal routines - resolves #386 (0b8414d) parameters for CDK Tanimoto calculation (0f0fae6) python docstrings (dc6ef81) reenabled ocsr module (4cd86e6) removed exception for empty IAtomContainer - returning empty string for now (needs a more informative json response in future releases) (85fb17f) resolves #387, #388 (593342c) tanimoto test (f83d7ba, 70ccec0) test case failing issue fix and OCSR parameter description fixes (e72dcbc)

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