Recent Releases of dimorphite-dl

dimorphite-dl - v2.0.2

Added

Turn on and control logging through the CLI.
colorize keyword argument for enable_logging for logs to not use ANSI color codes.

Fixed

Determining if a provided input string was a SMILES or path to file. CCC(C)=C(Cl)C/C(I)=C(\C)F was incorrectly classified as a file.

- Python
Published by aalexmmaldonado 10 months ago

dimorphite-dl - v2.0.1

Changed

Rearranged __init__.py imports to mainly have from dimorphite_dl import protonate_smiles.

Fixed

Circular import of SMARTS.

- Python
Published by aalexmmaldonado about 1 year ago

dimorphite-dl - v2.0.0

Changed

Fallback mechanism now uses the previous successful site protonation. In previous versions, sometimes only the last successful protonation site type was returned. If the third phosphate protonation failed, then it would fallback to the last successful protonation before the first phosphate. Now, we would return the second phosphate protonation.
Major refactor of practically everything.

- Python
Published by aalexmmaldonado about 1 year ago

dimorphite-dl - v1.2.5

Changed

Major reorganization of the original dimorphite_dl.py file into Python modules under the package name dimorphite_dl. No code logic has been changed, just refactored.

- Python
Published by aalexmmaldonado about 1 year ago

dimorphite-dl - Dimorphite-DL 1.2.4

Full Changelog: https://github.com/durrantlab/dimorphite_dl/compare/v.1.2.3...v.1.2.4

- Python
Published by jacobdurrant almost 3 years ago

dimorphite-dl - Dimorphite-DL 1.2.3

Full Changelog: https://github.com/durrantlab/dimorphite_dl/compare/v1.2.1...v.1.2.3

- Python
Published by jacobdurrant almost 3 years ago

dimorphite-dl - Dimorphite-DL 1.2.1

Full Changelog: https://github.com/durrantlab/dimorphite_dl/compare/v1.2...v1.2.1

- Python
Published by jacobdurrant almost 3 years ago

dimorphite-dl - Dimorphite-DL 1.2

Full Changelog: https://github.com/durrantlab/dimorphite_dl/compare/v1.1...v1.2

- Python
Published by jacobdurrant almost 3 years ago

dimorphite-dl - Dimorphite-DL 1.1

Full Changelog: https://github.com/durrantlab/dimorphite_dl/compare/v1.0...v1.1

- Python
Published by jacobdurrant almost 3 years ago

dimorphite-dl - Dimorphite-DL 1.0

Full Changelog: https://github.com/durrantlab/dimorphite_dl/commits/v1.0

- Python
Published by jacobdurrant almost 3 years ago