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"babel -i fs ... -s ... -at n" - Top n Similarity Search
How to perform a top 10 similarity search using the fastsearch index file with the "babel" command?
✍: FYIcenter.com
If you want to perform a top n similarity search using the fastsearch index file, you can use the following "babel" command syntax:
babel -i fs index_file output_section -s query_molecule -at n -aa
In the above command:
Here is an example of similarity search of benzene ring molecule file in a fastsearch index file. Only 10 molecules with highest similarity scores are generated.
fyicenter$ babel -i fs molecules-index.fs -o smiles -s benzene.sdf -at 10 -aa [Pb+2].Sc1c(S)cccc1.Sc1c(S)cccc1 499562 0.4 [Sn+2].Sc1c(S)cccc1.Sc1c(S)cccc1 499561 0.4 [Mn].F[B-](F)(F)F.Oc1ccc(O)cc1.[OH]#[C-].[OH]#[C-].[OH]#[C-] 499590 0.315789 [Pt](Cl)(Cl)(Cl)Cl.n1c2c(cccc2)ccc1.N 499708 0.222222 [Co].n1c2c3ncccc3ccc2ccc1.n1c2c3ncccc3ccc2ccc1.n1c2c3ncccc3ccc2ccc1 499660 0.2 [Mn].F[B-](F)(F)F.[OH]#[C-].[OH]#[C-].[OH]#[C-].C([C]1[CH][CH][CH][CH][CH]1)c1ccccc1 499593 0.181818 [Mn].P(c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[OH]#[C-].[OH]#[C-].[CH]1[CH][CH][CH][CH][CH]1 499592 0.176471 [Pt+2].[PH+](CC[NH-])(c1ccccc1)c1ccccc1.[PH+](CC[NH-])(c1ccccc1)c1ccccc1 499566 0.176471 SCCP(c1ccccc1)c1ccccc1 499545 0.176471 [Ni+2].[S-]CCP(c1ccccc1)c1ccccc1.[S-]CCP(c1ccccc1)c1ccccc1 499544 0.171429 10 molecules converted 393 audit log messages
Here is an example of similarity search of benzene ring molecule SMILES in a fastsearch index file. Only 10 molecules with highest similarity scores are generated.
fyicenter$ babel -i fs molecules-index.fs -o smiles -s 'c1ccccc1' -at 10 -aa [Pb+2].Sc1c(S)cccc1.Sc1c(S)cccc1 499562 0.4 [Sn+2].Sc1c(S)cccc1.Sc1c(S)cccc1 499561 0.4 [Mn].F[B-](F)(F)F.Oc1ccc(O)cc1.[OH]#[C-].[OH]#[C-].[OH]#[C-] 499590 0.315789 [Pt](Cl)(Cl)(Cl)Cl.n1c2c(cccc2)ccc1.N 499708 0.222222 [Co].n1c2c3ncccc3ccc2ccc1.n1c2c3ncccc3ccc2ccc1.n1c2c3ncccc3ccc2ccc1 499660 0.2 [Mn].F[B-](F)(F)F.[OH]#[C-].[OH]#[C-].[OH]#[C-].C([C]1[CH][CH][CH][CH][CH]1)c1ccccc1 499593 0.181818 [Mn].P(c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[OH]#[C-].[OH]#[C-].[CH]1[CH][CH][CH][CH][CH]1 499592 0.176471 [Pt+2].[PH+](CC[NH-])(c1ccccc1)c1ccccc1.[PH+](CC[NH-])(c1ccccc1)c1ccccc1 499566 0.176471 SCCP(c1ccccc1)c1ccccc1 499545 0.176471 [Ni+2].[S-]CCP(c1ccccc1)c1ccccc1.[S-]CCP(c1ccccc1)c1ccccc1 499544 0.171429 10 molecules converted 393 audit log messages
⇒ "babel -i fs ... -s ... -at score_range" - Similarity Search
⇐ "babel -i fs ..." - Fingerprint Index Based Search
2020-08-25, 718🔥, 0💬
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