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52 Open 37 Closed
52 Open 37 Closed
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Issues list

Systematic approach to parameterise covalently bound ligand
#219 opened Sep 13, 2024 by JSLJ23
Assigning Legacy atom types and output topology
#218 opened Jul 1, 2024 by amin-sagar
Intractable graph size scaling for large proteins
#217 opened Jun 5, 2024 by tristanic
4
Test against OpenFF instead of GAFF
#216 opened May 21, 2024 by ijpulidos
SSL: CERTIFICATE_VERIFY_FAILED at "esp.get_model("latest")" step
#215 opened Apr 9, 2024 by beavenah
6
Support for DGL 2.0.x
#214 opened Mar 26, 2024 by ijpulidos
Deployment of espaloma-0.3 for a protein-ligand system
#212 opened Mar 19, 2024 by OleinikovasV
1
Parametrization of complex based on PDB and MOL file
#211 opened Mar 1, 2024 by entropybit
1
Espaloma bonded terms discrepancies
#209 opened Feb 13, 2024 by laurenwinkler
15
error:KeyError: 'xyz'
#208 opened Jan 31, 2024 by exYuan
1
Issues trying to reproduce atom typing recovery experiment
#202 opened Dec 11, 2023 by rohithmohan
3
Finetuning Espaloma guide?
#199 opened Nov 30, 2023 by jarvist
4
Question about energy contributions related to "coefficients" in node features
#197 opened Oct 24, 2023 by pmorerio
Indexing error for two-atom molecules bug 🐛 Something isn't working
#191 opened Oct 17, 2023 by lilyminium
2
Throw an Exception if provided a molecule with elements that are not covered enhancement 🪄 New feature or request
#190 opened Oct 10, 2023 by jchodera
1
Espaloma cannot use constrained (default) OpenFF force fields
#189 opened Oct 5, 2023 by mattwthompson
qcportal 0.50 is incompatible with espaloma installation 🛠️ I can't install espaloma
#185 opened Sep 18, 2023 by pavankum
10
Called setPositions() on a Context with the wrong number of positions bug 🐛 Something isn't working
#194 opened Sep 11, 2023 by hanboy315
11
Availability of benchmarking datasets from espaloma 0.3.0 paper 🧻 Issues that reference a paper question ❓ Further information is requested reproducibility 🔬 Question about how to reproduce something
#180 opened Jul 21, 2023 by LeifSeute
3
Improve testing coverage testing 🧪 A test isn't working
#174 opened Jul 14, 2023 by ijpulidos 0.4.0
Fail to train on gen2 dataset question ❓ Further information is requested reproducibility 🔬 Question about how to reproduce something
#159 opened Jul 3, 2023 by Guackkk
1
Dataset splitting does not work as intended for some cases
#149 opened Apr 18, 2023 by kntkb
Add docs on downloading new QCFractal datasets (or including your own) and building new force fields
#146 opened Mar 18, 2023 by jchodera
1
Saving prmtop files from espaloma parameterization
#145 opened Mar 17, 2023 by mmagithub
4
[Question] Evaluating Amber ff14SB and espaloma on Pepconf
#138 opened Nov 21, 2022 by LeifSeute
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