v1.4.0

Library to interact with Kripo fragment, fingerprint and similarity data files.

KRIPO stands for Key Representation of Interaction in POckets, see reference for more information.

Changed

• Using nested sub-commands instead of long sub-command. For example kripodb distmatrix_import now is kripodb distances import

Added

• Faster distance matrix storage format
• Python3 support (#12)
• Automated build to docker hub.

Removed

• CLI argument --precision

v1.3.0

Library to interact with Kripo fragment, fingerprint and similarity data files.

KRIPO stands for Key Representation of Interaction in POckets, see reference for more information.

Added

• webservice server/client for distance matrix (#16). The CLI and canned commands can now take a local file or a url.

Fixed

• het_seq_nr contains non-numbers (#15)

v1.2.6

Library to interact with Kripo fragment, fingerprint and similarity data files.

KRIPO stands for Key Representation of Interaction in POckets, see reference for more information.

Changed

• Fixed several Codacy warnings.

v1.2.5

Library to interact with Kripo fragment, fingerprint and similarity data files.

KRIPO stands for Key Representation of Interaction in POckets, see reference for more information.

Fixed

• fpneigh2tsv not availble as sub command

v1.2.4

Library to interact with Kripo fragment, fingerprint and similarity data files.

KRIPO stands for Key Representation of Interaction in POckets, see reference for more information.

Added

• Sub command to convert fpneight distance file to tsv.

v1.2.3

Changed

• Converting distances matrix will load id2label lookup into memory to speed up conversion

v1.2.2

Library to interact with Kripo fragment, fingerprint and similarity data files.

KRIPO stands for Key Representation of Interaction in POckets, see reference for more information.

Added

• Added sub command to read fpneigh formatted distance matrix file (#14)

v1.2.1

Library to interact with Kripo fragment, fingerprint and similarity data files.

KRIPO stands for Key Representation of Interaction in POckets, see reference for more information.

Added

• Added sub commands to read/write distance matrix in tab delimited format (#13)
• Created repo for Knime example and plugin at https://github.com/3D-e-Chem/knime-kripodb (#8)

1.2.0

Library to interact with Kripo fragment, fingerprint and similarity data files.

KRIPO stands for Key Representation of Interaction in POckets, see reference for more information.

Added

• Prefix to canned fragments lookups (#11)
• PDB meta data to fragments db (#6)
• Limit to distance matrix searches (#5)

Changed

• Merging of distance matrix files more robust (#10)
• Tanimoto coefficient is rounded up (#7)

1.0.1

Added zenodo doi