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Tags: Computational chemistry

1.chemprop / chemprop

Message Passing Neural Networks for Molecule Property Prediction

machine-learning
chemistry
neural-networks
drug-discovery

Python Other license2.5K total760 forks

+94 stars

from 2,425 · score 4.55

2.3dmol / 3Dmol.js

WebGL accelerated JavaScript molecular graphics library

molecular-graphics
molecular-modeling
computational-biology
computational-chemistry

Jupyter Notebook Other license1K total229 forks

+37 stars

from 999 · score 3.64

3.LigandPro / Matcha

Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.

alphafold3
docking
drug-design
drug-discovery
flowmatching
gnina
+8 more

Python Other license37 total4 forks

+5 stars

from 32 · score 1.79

4.pschwllr / MolecularTransformer

The repository host gives no description.

Python Other license430 total82 forks

+3 stars

from 427 · score 1.39

5.bp-kelley / descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

Python Other license283 total68 forks

+3 stars

from 280 · score 1.39

Order: Attention Score

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Ranked by stars gained in the window. The score is the natural log of one plus that gain, so a repository's rank is exactly its star gain's rank.

score = log1p(net stars gained in the trailing T complete UTC days)

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The longest window is 180 days. Star History from the Repository Host goes back at most 180 days before the first daily record that AwesomeRepos made for the repository. A longer window needs more of these daily records first. A repository younger than the window does not rank in it.

The filters select from the same eligible repositories. A repository matches the topics when it has any of them. Total stars is the count now. Last push and creation on the Repository Host count back from the start of today (UTC). The counts beside the languages, licenses, and topics include all ranked repositories in the window. A Tag holds the repositories that have it. See Tags.

A new repository enters the index when it gains stars faster than the published admission threshold, whatever its size. A repository stays in the index after it enters. Thus an archived repository can still rank.

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