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check that it does not impact the distribution matching property
cf. atom typing schemes in molenc's rdkit_wrapper.py
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Converting http://ligand-expo.rcsb.org/reports/2/2TC/2TC_ideal.pdb to mol2 format using Open Babel 2.2.3 -- Aug 10 2010 -- 13:11:06 on OS X gives output in which atom O3 has Sybyl atom type O.2 (sp2 …
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Unknown error occurred: %FunctionClauseError{module: Dialyxir.Warnings.InvalidContract, function: :format_long, arity: 1, kind: nil, args: nil, clauses: nil}
Legacy warning:
lib/blvd_graph/busin…
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I'm trying to reproduce the atom typing recovery experiment from the [docs](https://docs.espaloma.org/en/latest/experiments/typing.html) and ran into some issues. I'm including the steps I've tried be…
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We make our monomers as mbuild compounds, then save them as sdf files to create an openff Molecule to feed into espaloma. The atoms in our mol2 files are renamed to correspond to the espaloma atom typ…
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In the [documentation of espaloma for atom typing task](https://espaloma.wangyq.net/experiments/typing.html), a zinc dataset has been used with the given link http://data.wangyq.net/esp_datasets/zinc.…
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**Describe the behavior you would like added to Foyer**
A clear and concise description of what the proposed idea is.
**Describe the solution you'd like**
A clear and concise description of what …
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Emmet in Sublime will replace an existing semicolon `;` to the right of the cursor by typing `;` or `[tab]` after a CSS property auto-completion.
See how typing `bgc` `[tab]` `000` `;` or `[tab]` ren…
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I performed covalent docking using meeko and autodock, When I received the results the dlg file seems to be missing some atoms. I’m not able to create a file for md simulation because it shows incorre…
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**Description**
Explicit type checking / conversion of residue fields (such as "residue_number", "chain_id", etc) would be useful for avoiding issues when interfacing with OpenMM and OpenFF.
As a …