4.2.2

What's Changed

• Bugfix of wrong atom_site parsing by @pschmidtke in #154
• issue-151 fix of chain reading atoms in read_mmcif & descriptor outpu… by @pschmidtke in #157

Full Changelog: 4.2.1...4.2.2

4.2.1

What's Changed

• compile M1/M2 chip molfile plugin by @pegerto in #147
• fix of pdbx plugin from vmd for reading spurious atom_site elements

New Contributors

• @pegerto made their first contribution in #147

Full Changelog: 4.2...4.2.1

4.2

What's Changed

• Bug fixes for 4.2 release by @pschmidtke in #144

Full Changelog: 4.1.5...4.2

4.1.5

What's Changed

• fix coordinates writing in cif pockets by @PeyratG in #136

New Contributors

• @PeyratG made their first contribution in #136

Full Changelog: 4.1.4...4.1.5

4.1.4

What's Changed

• issue-129 correcting behaviour from pdb to mmcif by @pschmidtke in #133

Full Changelog: 4.1.3...4.1.4

4.1.3

What's Changed

• issue-129 adding insertion codes and splitting auth chain & residue n… by @pschmidtke in #132
• issue-130 long input filenames ... by @pschmidtke in #132

Full Changelog: 4.1.2...4.1.3

4.1.2

What's Changed

• Issue 107 adapting to long chain & residue names & molfile fixes by @pschmidtke in #125
• Fixmmcifwriting by @pschmidtke in #126
• fixing mmcif writing for db mode by @pschmidtke in #128

Full Changelog: 4.1.1...4.1.2

4.1.1 Bugfix Release

Bugfix release

• fpocket failes to run on custom mmcif
• remove memory leak
• wrong folder for output files when run in /tmp
• adaptation on flexibility compute - collective motion will not be penalized -> will change results to prior versions
• fixing POL/APOL typing in output

thanks to everybody bringing up these issues.

Explicit pocket definition

Added a novel option to fpocket to be run with an explicitly defined pocket. This aims for supporting detections when users aren"t happy with too large or split pockets:

-P string: (None) Binding site delimited by the user through the input. You can inidcate which amino-acids are part of the binding site you'd like to "identify" and calculate descriptors for. fpocket will run its usual alpha-sphere detection and clustering will be guided to collect all alpha spheres in contact with residues of interest. You should enter a string of residues with residue numbers, insertion codes & chain codes: 'residuenumber1:insertioncode1:chaincode1.residuenumber2:insertioncode2:chaincode2.residuenumber3:insertioncode3:chaincode3'. Insertion codes can be empty. -P 107::A.138::A.51::A.98::A.55::A.93::A for instance for part of the HSP90 binding site of 4cwr. NB: If you use an mmcif file as input, you need to use the automatically assigned residue number instead of author defined number for this to work.

4.0.3 Minor bugfix on explicit alternates

Bugfix release.
When running fpocket with explicit pockets on 6w9e and ligands TO7 & TOJ the full protein surface was considered as binding site. This is now fixed.