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DrrDom / crem

CReM: chemically reasonable mutations framework
BSD 3-Clause "New" or "Revised" License
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Database Visualization and Variation Inquiry #28

Open vas2201 opened 3 months ago

vas2201 commented 3 months ago

Thank you for creating this valuable tool. I'm wondering how I can visualize the database I've created following the documentation. Also, could you please summarize the variations I can expect in the outcome database if I've created it with different radii (for example: 1, 2, 3, 4, 5)? Additionally, what if I only want to create fragmented databases with different heteroatoms and not couple them?

DrrDom commented 3 months ago

Thank you.

  1. What kind of visualization do you mean? I think any conventional approaches of visualization of chemical space and chemical libraries are suitable for that.
  2. The greater radius you choose the less number of compounds will be in the output. However, synthetic accessibility of those compounds will be higher due to more conservative replacements. The remark on synthetic accessibility is only valid if you use fragments from synthetically accessible compounds.
  3. Could you please elaborate a little it more what you want to get? An example may be useful to understand the question better.