py2opsin v1.1.0

py2opsin Minor Release 1.1.0

This minor release adds a new optional keyword argument to py2opsin: tmp_fpath. This addition allows running py2opsin using multiprocessing!

Thanks to @iwyoo for the contribution!

Changelog

• remove 3.7 from ci - deprecated by @JacksonBurns in #18
• feat: Add temporary-file-path argument for multi-processing by @iwyoo in #19

New Contributors

• @iwyoo made their first contribution in #19

Full Changelog: v1.0.6...v1.1.0

py2opsin v1.0.6

py2opsin Patch Release 1.0.6

This patch release updates the packaged version of OPSIN to 2.8.0 - no changes have been introduced to py2opsin.

What's Changed

• bump to latest OPSIN release, update readme with opsin citation, etc by @JacksonBurns in #17

Full Changelog: v1.0.5...v1.0.6

py2opsin v1.0.5

py2opsin Patch Release 1.0.5

This patch release of py2opsin adds better type hints to the main py2opsin function for better introspection by IDEs and updates a performance-related unit test for a more fair comparison between py2opsin and other solutions (thanks @jonwzheng!).

What's Changed

• Better Type Hints in py2opsin, address Windows performance issue by @JacksonBurns in #9
• Update performance test and README to include more fair comparison with pubchempy by @jonwzheng in #14

Full Changelog: v1.0.4...v1.0.5

py2opsin v1.0.4

py2opsin Patch Release 1.0.4

This version now raises a helpful warning message when it appears that Java is not installed, which is required to use py2opsin.

What's Changed

• Raise a warning when importing py2opsin if Java is not installed by @JacksonBurns in #11

Full Changelog: v1.0.3...v1.0.4

py2opsin v1.0.3

py2opsin Patch Release 1.0.3

This patch release of py2opsin adds better handling of parsing errors raised by OPSIN. When OPSIN is unable to parse an input, the error will be captured by py2opsin and aggregated with others, then raised as a Python warning to either be read or ignored with a catch warnings context block.

Thanks to @rytheranderson for the suggestion! (see #12)

What's Changed

• Add helpful warnings when OPSIN fails to parse by @JacksonBurns in #13

Full Changelog: v1.0.2...v1.0.3

`py2opsin` v1.0.2

First official GitHub release, patch release of py2opsin containing some small internal improvements over v1.0.1.

What's Changed

• initial setup by @JacksonBurns in #1
• updated unit tests to include .cml and to test list inputs more thoroughly by @jonwzheng in #3
• v1.0.2 dev by @JacksonBurns in #8

New Contributors

• @JacksonBurns made their first contribution in #1
• @jonwzheng made their first contribution in #3

Full Changelog: https://github.com/JacksonBurns/py2opsin/commits/v1.0.2