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Parametrize moelcule with B atom possible?

Status: Open.

#228 In choderalab/espaloma;

· DaniDelHoyo opened on Oct 16, 2025

Systematic approach to parameterise covalently bound ligand

Status: Open.

#219 In choderalab/espaloma;

· JSLJ23 opened on Sep 13, 2024

Assigning Legacy atom types and output topology

Status: Open.

#218 In choderalab/espaloma;

· amin-sagar opened on Jul 1, 2024

Intractable graph size scaling for large proteins

Status: Open.

#217 In choderalab/espaloma;

· tristanic opened on Jun 5, 2024

Test against OpenFF instead of GAFF

Status: Open.

#216 In choderalab/espaloma;

· ijpulidos opened on May 21, 2024

SSL: CERTIFICATE_VERIFY_FAILED at "esp.get_model("latest")" step

Status: Open.

#215 In choderalab/espaloma;

· beavenah opened on Apr 9, 2024

Support for DGL 2.0.x

Status: Open.

#214 In choderalab/espaloma;

· ijpulidos opened on Mar 26, 2024

Deployment of espaloma-0.3 for a protein-ligand system

Status: Open.

#212 In choderalab/espaloma;

· OleinikovasV opened on Mar 19, 2024

Parametrization of complex based on PDB and MOL file

Status: Open.

#211 In choderalab/espaloma;

· entropybit opened on Mar 1, 2024

Espaloma bonded terms discrepancies

Status: Open.

#209 In choderalab/espaloma;

· laurenwinkler opened on Feb 13, 2024

error:KeyError: 'xyz'

Status: Open.

#208 In choderalab/espaloma;

· exYuan opened on Jan 31, 2024

Issues trying to reproduce atom typing recovery experiment

Status: Open.

#202 In choderalab/espaloma;

· rohithmohan opened on Dec 11, 2023