multiple smarts in --cut-smarts #66

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opened 2025-10-14 17:04:46 -06:00 by navan · 0 comments

navan commented

2025-10-14 17:04:46 -06:00

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Originally created by @acquaregia on 8/30/2019

I have large database 500K compounds and I am interested in finding only few transforms.
Ideally I would like to give transform in the form of smirks.
I understand that it might be easier to ask for a different fragmentation pattern and perform indexing on it.
I can translate the smirks into smarts specifying specific bonds.
For the tool to be useful I would like to be able to provide more than one SMARTS to the --cut-smarts option.
It would be excellent if an option like --cache would allow using a fragmentation file and enhance it by specifying other cut patterns.
Thanks.
marco

*Originally created by @acquaregia on 8/30/2019* I have large database 500K compounds and I am interested in finding only few transforms. Ideally I would like to give transform in the form of smirks. I understand that it might be easier to ask for a different fragmentation pattern and perform indexing on it. I can translate the smirks into smarts specifying specific bonds. For the tool to be useful I would like to be able to provide more than one SMARTS to the --cut-smarts option. It would be excellent if an option like --cache would allow using a fragmentation file and enhance it by specifying other cut patterns. Thanks. marco