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We are starting to pull data that about 'molecular phenotypes' which inhere in molecular entities, activities, or processes. These include things like variants causing altered altered expression, act…
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Have class-based documentation with hierarchy.
In Sphinx docs.
See example:
https://open-forcefield-toolkit.readthedocs.io/en/0.10.0/topology.html
Source:
https://open-forcefield-toolkit.readt…
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Hello, thank you for your work.
I have interest in the AttentiveFP implementation from the paper "Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mech…
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I read the paper, but I'm not quite sure what 'Output Head' means. For example, if I have a 3D molecular graph of my protein pocket, with each node embedded with features from the BLOSUM62 matrix, and…
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**Description:**
Add a feature to generate a screenshot of the PDB file with coloring based on B-factors. This screenshot should be included in the output directory and referenced in the final report…
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**Is pth file of [Pretrained Molecular representation](https://torchdrug.ai/docs/tutorials/pretrain.html) available?**
[ZINC2M](https://pubs.acs.org/doi/10.1021/acs.jcim.5b00559) dataset pretrained p…
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Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation
https://iopscience.iop.org/article/10.1088/2632-2153/aba947
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We have two desiderata:
1. We want to be able to learn a network which regresses to measurements given a structure as input.
2. We may want to pretrain parts of that network (i.e. the molecular re…
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Hello,
We have a bunch of GO_REFs that were created for TermGenie term creation, that essentially describe the branch under which the term is (see table below).
All terms with those GOREFs als…
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### Problem
Hi, we started recording chemical compositons to food and colour additive lists used in food in our open source chemical knowledge graph.
We recorded chemical lists of a Mango:
htt…