Implement Saturated Ring Sampling Conformation Feature#34

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Feriolet wants to merge 23 commits intoci-lab-cz:masterfrom Feriolet:ring_conformer

+293-57

Commits on May 14, 2024

Commits on May 15, 2024

Add substituent index to saturated ring index
Feriolet
committed

Commits on May 25, 2024

fix indexing
Feriolet
committed

Commits on May 27, 2024

filter rms threshold until all matrix > rms
Feriolet
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accomodate when conformer with max number of low rms is also the conformer with highest rms, that conformer is also removed
Feriolet
committed
remove debugging code
Feriolet
committed

Commits on May 29, 2024

Commits on May 30, 2024

remove iterative procedure
Feriolet
committed

Commits on Jun 7, 2024

fix mk_prepare_ligand to prepare ligand if some confomers are valid
Feriolet
committed

Commits on Jul 26, 2024

Merge branch 'ci-lab-cz:master' into ring_conformer
Feriolet
authored