Release 2024.2.0 #308
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Release 2024.2.0 #308
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mapping for large molecules. This allows for the set up of protein FEP calculations (for example point mutations and covalent modifications). The merge code has also been modified to allow for multiple perturbable region of interests, which allows for multiple mutations FEP calculations to be run at the same time.
…osimspace into feature_protein_FEP
…osimspace into feature_protein_FEP
This functionality is needed in special cases where default rdKit MCS algorithm fails to provide suitable mappings.
which allows for more fine-grained matching for protein residues
This code works by breaking the two proteins into per-residue-parts and aligning each residue individually. The coordinates of the aligned residues are then used to update the coordinates of the input protein to be aligned.
Sync with BSS 2024.1.0
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As expected, there are no issues building against Sire 2024.2.0. Just waiting for an additional tutorial page on the new protein FEP functionality, then we'll be good to go. (Sometime next week.) Will merge that into this branch, then update the release date in the CHANGELOG. |
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This is the PR for the 2024.2.0 release of BioSimSpace.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]