Addition of target-independent cross-docking workflow and improvements to spectrum package

What's Changed

• Remove all references to pkg_resources by @ijpulidos in #136
• Set compound name to title in to_oemol to match behavior with to_rdkit by @apayne97 in #135
• Populate conformer tags from tags kwargs on from_oemol in Ligand schema by @apayne97 in #131
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #127
• Add docking-only workflow by @apayne97 in #97
• Small improvements to spectrum by @mariacm12 in #100

Full Changelog: 0.7.1...0.7.2

Warning

alchemy and ml subpackages are still not fully working nor supported. This will be solved in future releases coming soon.

0.7.1 -- Minor changes and bugfixes

What's Changed

• enable CI to run on add-split-model branch by @chrisiacovella in #109
• Update to latest version of cinnibar by @mikemhenry in #111
• Spectrum test env fix. Pinning minimum openff toolkit by @ijpulidos in #115
• Fix simulation subpackage GHA workflow CI by @ijpulidos in #119
• make docs a bit lighter by @mikemhenry in #122
• Supporting latest PLIP version for Docking CI by @ijpulidos in #120
• Update install instructions in documentation by @ijpulidos in #118
• add pre-commit hook by @apayne97 in #124
• Replacing hash with squash-merged revision by @ijpulidos in #126
• Install instructions for openeye in CLI if openeye not present by @ijpulidos in #125

Full Changelog: 0.7.0...0.7.1

Warning

alchemy and ml subpackages are still not fully working nor supported. This will be solved in future releases coming soon.

0.7.0 First public drugforge release

Note: We will update this changelog after the conda-forge release

What's Changed

• Rename to drugforge by @ijpulidos in #65
• pin rich < 14.1.0 by @mikemhenry in #75
• Change asap- to drugforge- on CLI by @mariacm12 in #71
• Update documentation by @mariacm12 in #85
• Image rendering in example notebooks by @chrisiacovella in #89
• Update alchemy gufe import by @kaminow in #102
• no reason to put an upper bound on the python version AFAIK by @mikemhenry in #90

Full Changelog: v0.0.1...0.7.0

v0.0.1

First temporary release with pydantic 2 support, before name changing.

Please note that ML support is still a work in progress (that is, asapdiscovery-ml subpackage) and will be coming in future releases. All the other subpackages should be working fine.