how to get outENSynthmode.smi? - Githubissues

Laboratoire-de-Chemoinformatique / Synt-On

Open-source tool for synthons-based library design.

BSD 3-Clause "New" or "Revised" License

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how to get outENSynthmode.smi? #8

Closed 007xjx closed 2 years ago

007xjx commented 2 years ago

how to get the outENSynthmode.smi for "SyntOn-Enumeration"? what's the format of content in this file?

YulianaZabolotna commented 2 years ago

outENSynthmode.smi is a library of synthons that you want to use for enumeration. It is generated from avaialable BBs using SyntOn_BBsBulkClassificationAndSynthonization.py, it will be written in the required format, so once you synthonize your BBs library you can move on with the enumeration, no other preprocessing is needed.

More details including the example of this out file (outSuffixName_Synthmode.smi) you can find here - https://github.com/Laboratoire-de-Chemoinformatique/Synt-On#bulk-synthons-generation-for-the-large-bbs-library.