Associating Synthons with Enumerated Designs

Laboratoire-de-Chemoinformatique / Synt-On

Open-source tool for synthons-based library design.

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

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Associating Synthons with Enumerated Designs #12

Open mpmazanetz opened 1 year ago

mpmazanetz commented 1 year ago

Hello, is it possible to get an output from the design code whereby the analogs are annotated with the synthons used to build them? This would save a tonne of post processing.

cheers, mike

mpmazanetz commented 1 year ago

In the bulk designs, can you explain more what these lines mean: ** R3.2_0|R3.2_2|R4.2_0 ** NC1CC(O)CC1[NH2:20] EN300-392848+EN300-391786 CC1(C)COC([NH2:20])=N1 analog c1ccc2n[cH:10]c([NH2:20])nc2c1 EN300-51097 c1nc([NH2:20])c2c[cH:10]ccc2n1 analog

What does the R3.2_0|R3.2_2|R4.2_0 line indicate.

thanks, mike