v2.2.6

PDBTools v2.2.6

Diff since v2.2.5

• Try downloading from either download or view PDB repositories, if one of them fails.

v2.2.5

PDBTools v2.2.5

Diff since v2.2.4

• fix dispatch of distance function, avoiding segmentation fault for custom coordinate types.

Merged pull requests:

• simplify distance dispatch to avoid segfaults (#50) (@lmiq)

v2.2.4

PDBTools v2.2.4

Diff since v2.2.3

• import center_of_mass from MolSimToolkitShared to avoid conflicts with other packages.

v2.2.3

PDBTools v2.2.3

Diff since v2.2.2

• Fix some bugs associated to downloading mmCIF files.

Merged pull requests:

• try to find and fix random mmCIF reading issues (#47) (@lmiq)

v2.2.2

PDBTools v2.2.2

Diff since v2.2.1

Bug fix

• Download PDB files always using uppercase codes, because it seems that using lower case codes sometimes results in broken files (with mmCIF).

v2.2.1

PDBTools v2.2.1

Diff since v2.2.0

• Fix printing of mmcif files (prints a # at the end of the atom list, and prints redundant fields that are typical). VMD properly reads the files now.

Merged pull requests:

• write redundant fields in mmcif and end with # (#46) (@lmiq)

v2.2.0

PDBTools v2.2.0

Diff since v2.1.5

New feature:

• A sel" " macro call now accepts interpolated values, i. e. sel"name CA and index $i".

Merged pull requests:

• Bump codecov/codecov-action from 4 to 5 (#42) (@dependabot[bot])
• use TestItemRunner 1.1 and do not use TestItems on tests (#43) (@lmiq)
• support interpolation in sel"" macro call (#44) (@lmiq)
• set version to 2.2.0 (#45) (@lmiq)

v2.1.5

PDBTools v2.1.5

Diff since v2.1.4

Merged pull requests:

• only tests allocations in production runs (#39) (@lmiq)
• set version to 2.1.5 (#40) (@lmiq)

v1.8.8

PDBTools v1.8.8

Diff since v1.8.7

This release has been identified as a backport.
Automated changelogs for backports tend to be wildly incorrect.
Therefore, the list of issues and pull requests is hidden.

v2.1.4

PDBTools v2.1.4

Diff since v2.1.3

• fix bug in writing residue names with 4 letters.

Merged pull requests:

• Release 2.1.4 (#38) (@lmiq)