Robby Wang

Rounding issue in sector.py

1

There's rounding issue in `sector.py`, around line 210. When there's only one item in the sector, it might have a rounding error. When I added this code in the if...

Error filtering ligand (edge case) when reading PDB structure files to OEMol

3

**Error when running:** ``` asap-ml build-dataset schnet --exp-file ~/ligand_filter_error.json \ --structures '/3c8a_complex.pdb' \ --ds-cache ~/dataset_cache_local.pkl \ --xtal-regex '(?

Some pdbbind structures cause unexpected termination when running "asap-ml build-dataset"

1

**Command that I ran:** ``` asap-ml build-dataset schnet --exp-file unknown_error.json \ --structures '*_complex.pdb' \ --ds-cache ~/dataset_cache_local.pkl \ --xtal-regex '(?

**To reproduce the error (use the two files attached in this issue):** [stereo_error.json](https://github.com/choderalab/asapdiscovery/files/14285171/stereo_error.json) [4ha5_complex.zip](https://github.com/choderalab/asapdiscovery/files/14285186/4ha5_complex.zip) ``` asap-ml build-dataset schnet --exp-file ~/stereo_error.json \ --structures '/4ha5_complex.pdb' \ --ds-cache ~/dataset_cache_local.pkl \ --xtal-regex '(?