4.2.3

What's Changed

• Fix overflow in pocket file writing. by @xvlaurent in #180

New Contributors

• @xvlaurent made their first contribution in #180

Full Changelog: 4.2.2...4.2.3

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.