Update README.md#162
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| From conda-forge (note the package name is `lomap2`): | ||
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| ```bash | ||
| conda install -c conda-forge lomap2 |
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I think its common for people to use mamba now as well so maybe include that in the readme?
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| [](https://lomap.readthedocs.io/en/latest/?badge=latest) | |||
| [](https://doi.org/10.5281/zenodo.16898468) | |||
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Update the pointer to the newest version?
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Changed this!
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| See [AUTHORS.md](https://github.com/OpenFreeEnergy/Lomap/blob/main/AUTHORS.md) | ||
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| The Lead Optimization Mapper (LOMAP) is an automated algorithm for planning |
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Link to the paper for more details on the method as its missing from the docs landing padge.
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Added this below!
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| ```bash | ||
| conda install -c conda-forge gufe | ||
| ``` |
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An extra section on the pygraphviz stuff?
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Added this below!
jthorton
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jthorton
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A couple of small things but I'll approve early!
Co-authored-by: Josh Horton <joshua.horton@openforcefield.org>
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IAlibay
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IAlibay
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Apologies, it looks like my view here might clash with others. Maybe something to discuss offline?
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| ## Installation | ||
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| ### Latest Release |
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Could we just point to the install docs here? It would avoid any issues where we update one but not the other.
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Pointing to the install docs now!
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| lomap test/basic/ | ||
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| ### gufe |
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Following up on the above, all the optional install stuff is already on the install page of the docs, so maybe you can mention there being optional deps when linking, but I wouldn't give any install details.
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Removed this!
| print(f"{len(network.nodes)} ligands, {len(network.edges)} edges") | ||
| ``` | ||
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| ## Deprecated APIs |
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This isn't something folks usually do. I would say it's best not to include this section.
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Removed this!
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| # Generate the NetworkX graph and output the results | ||
| nx_graph = db_mol.build_graph() | ||
| Quickstart |
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That's fine to have, just missing a comment about needing the gufe optional install.
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I ended up removing a lot, linking to the docs for more details. Please let me know what you think!