Davide Crucitti

### Describe the bug Running the latest version of unidock from conda-forge, 1.1 is what is printed by version. The error must be associated to one of the ligands, but...

The library doesn't always work on all architectures when multiprocessing the fingerprints computations. This should be fixed in #14 if I remember correctly. In the meanwhile, I'll just point out...

Use Chemprop version 2

6

This update transitions the codebase from Chemprop v1 to Chemprop v2 to address compatibility issues and enhance functionality, as discussed in Issue #11. Given that Chemprop v1 is no longer...

If one heading is very long, the software will fail due to OSError in linux. Traceback (most recent call last): File "mdsplit", line 8, in sys.exit(main()) ^^^^^^ File "mdsplit.py", line...

Exception when featurizing Torch Geometric Data

1

## 🐛 Bug Implementing a `MolecularFeaturizer` that outputs torch geometric Data results in intermittent errors being raised during dataset loading. While errors are raised, these are catched and handled properly...

Load precomputed fingerprints

4

Thank you for the useful package, it takes away a lot of the hustle about writing plotting code all the time. When working on large datasets I generally precompute fingerprints...

The program always gave 0 as atom type mass in the gromacs itp atom types. Fixes the mass output of issue #132