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Shunyang2018 / QCEIMS-analysis

python codes to analyse results generated by QCEIMS
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Use SMARTS and a framework #6

Open tobigithub opened 4 years ago

tobigithub commented 4 years ago

SMARTS are already in many chemistry frameworks, such as CDK, babel, chemaxon etc. Instead of SIMILES use SMARTS.

Example: https://github.com/openbabel/openbabel/blob/master/data/SMARTS_InteLigand.txt

Shunyang2018 commented 4 years ago

I used rdkit as the cheminformatics tool and Smiles is only the input format. From my understanding, Smarts is a molecular pattern language similar to the regular expression and couldn't be used as an input format. Since the whole substructure search algorithm is based on rdkit, we won't have any problem caused by Smiles.