We are excited to announce that DeepChem 2.5.0 has been released! This release of DeepChem features major improvements to DeepChem’s structure-based drug discovery support with fixes and upgrades to the atomic convolutions, rdkit-grid-featurizer, additional support for interaction fingerprints, and support for Gnina-based molecular docking. This release also features the new dc.models.LCNNModel for lattice convolutions, adds a powerful new interpretability technique for dc.modelsGraphConvModel, and adds the new atomic conformation featurizer dc.feat.AtomicConformationFeaturizer
Thanks as always to our amazing community of developers, users and well-wishers! New releases are available on pip, conda, and docker
- https://github.com/deepchem/deepchem/pull/2432
- https://github.com/deepchem/deepchem/pull/2431
- https://github.com/deepchem/deepchem/pull/2429
- https://github.com/deepchem/deepchem/pull/2424
- https://github.com/deepchem/deepchem/pull/2423
- https://github.com/deepchem/deepchem/pull/2419
- https://github.com/deepchem/deepchem/pull/2418
- https://github.com/deepchem/deepchem/pull/2415
- https://github.com/deepchem/deepchem/pull/2412
- https://github.com/deepchem/deepchem/pull/2409
- https://github.com/deepchem/deepchem/pull/2407
- https://github.com/deepchem/deepchem/pull/2406
- https://github.com/deepchem/deepchem/pull/2405
- https://github.com/deepchem/deepchem/pull/2402
- https://github.com/deepchem/deepchem/pull/2396
- https://github.com/deepchem/deepchem/pull/2387
- https://github.com/deepchem/deepchem/pull/2386
- https://github.com/deepchem/deepchem/pull/2382
- https://github.com/deepchem/deepchem/pull/2380
- https://github.com/deepchem/deepchem/pull/2377
- https://github.com/deepchem/deepchem/pull/2371
- https://github.com/deepchem/deepchem/pull/2370
- https://github.com/deepchem/deepchem/pull/2365
- https://github.com/deepchem/deepchem/pull/2364
- https://github.com/deepchem/deepchem/pull/2360
- https://github.com/deepchem/deepchem/pull/2358
- https://github.com/deepchem/deepchem/pull/2356