Hi guys, I recently found the following post by DrrDom: https://github.com/rdkit/rdkit/issues/3266 It is about an improvement to enumerate multiple conformers with a constrained core, as shown in DrrDom's new code.
This could be useful in drug design, because people might just want to do a conformational analysis for a certain part/group of the drug molecule, but keep the rest part fixed/constrained. For example, a drug molecule has the Core + R1 + R2 + R3, can I fix the part of Core + R1 + R2, and allow only the R3 to change its conformation, and generate corresponding conformers? Something like allowing users to define a constrained template in the EmbedMultipleConfs function? Thank you! Leon
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