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For the Season 1 benchmark, we created the [coverage report](https://github.com/openforcefield/openff-benchmark/blob/5b26466a42a86fadcca2ab005bb940536a4fcb2f/openff/benchmark/utils/coverage_report.py#…
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DataWarrior (http://www.openmolecules.org/datawarrior/) is a free cheminformatics visualisation program. At the moment getting data into this program is a little tedious, but DataWarrior does have a s…
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@vcanogil suggested that we should also support a *.mol file.
Links to the detailed file specification are below, but this should be *very* easy I think, because we already support a *.sdf file.
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i think it is an important topic on which there are also other good resources, e.g., [Chip Huyen's book](https://huyenchip.com/mlops/)
however, there are some notes one could give that are somewha…
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@CS76 during the last meeting you spoke about the possibility to receive some help.
Please could you give me the GitHub username and background of the people that could help so that I can add them …
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MOL files created using some software use the "single or aromatic" (6) and "double or aromatic" (7) bond types as described in http://accelrys.com/products/informatics/cheminformatics/ctfile-formats/n…
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**As a** researcher
**I want** the application to automatically generate 2D coordinates for me if the structure I provide doesn't specify coordinates or has 3D coordinates
**So that** stored structure…
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Something that has just occurred to me is that we need to address the handling of mixtures of compounds. Essential oils are classic examples of such. Alex Clark has done some work on this already, a…
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Structured data arises in a few of the domains discussed throughout the review. For example, CNNs perform tremendously for many tasks based on data from a regular graph like images ([subsection here](…
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**Describe the solution you'd like**
Galaxy for CompChem and Cheminformatics set up on the ilifu research compute using CloudMan.
**Somethings that need attending to**
- [ ] Galaxy must run on …