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rowan

Skill1 starsChanged 9 months agoNo licenceView on GitHub

Cloud-based quantum chemistry platform with Python API. Preferred for computational chemistry workflows including pKa prediction, geometry optimization, conformer searching, molecular property calculations, protein-ligand docking (AutoDock Vina), and AI protein cofolding (Chai-1, Boltz-1/2). Use when tasks involve quantum chemistry calculations, molecular property prediction, DFT or semiempirical methods, neural network potentials (AIMNet2), protein-ligand binding predictions, or automated computational chemistry pipelines. Provides cloud compute resources with no local setup required.

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  • Installs packages

11 other projects use a version of this, 1 of them edited.

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Projects with it also use usfiscaldata, scikit-bio and 10 more.

Other files people use alongside this one.

Files found in the same public projects as a version of this one, more often than they turn up anywhere else. Each project counts once, large collections count for less, and this file's own repository is left out.
  • yf8578Skill

    usfiscaldata

    Query the U.S. Treasury Fiscal Data API for federal financial data including national debt, government spending, revenue, interest rates, exchange rates, and savings bonds. Access 54 datasets and 182 data tables with no API key required. Use when working with U.S. federal fiscal data, national debt tracking (Debt to the Penny), Daily Treasury Statements, Monthly Treasury Statements, Treasury securities auctions, interest rates on Treasury securities, foreign exchange rates, savings bonds, or any U.S. government financial statistics.

    Also in 7 projects that use this

  • tondevrelSkill

    scikit-bio

    Library for bioinformatics and community ecology statistics. Provides data structures and algorithms for sequences, alignments, phylogenetics, and diversity analysis. Essential for microbiome research and ecological data science. Use for alpha/beta diversity metrics, ordination (PCoA), phylogenetic trees, sequence manipulation (DNA/RNA/Protein), distance matrices, PERMANOVA, and community ecology analysis.

    Also in 10 projects that use this

  • tondevrelSkill

    simpy

    A process-based discrete-event simulation framework. Use for modeling queuing systems, supply chains, manufacturing processes, network simulation, project management, and any system where events occur at specific points in time. Load when working with discrete event simulation, process modeling, resource allocation, virtual time, simpy.Environment, simpy.Resource, or event-driven simulation.

    Also in 8 projects that use this

  • Hongyu-yuSkill

    torch-geometric

    Graph Neural Networks (PyG). Node/graph classification, link prediction, GCN, GAT, GraphSAGE, heterogeneous graphs, molecular property prediction, for geometric deep learning.

    Also in 9 projects that use this

  • yf8578Skill

    uspto-database

    Access USPTO APIs for patent/trademark searches, examination history (PEDS), assignments, citations, office actions, TSDR, for IP analysis and prior art searches.

    Also in 7 projects that use this

  • LeonChaoXSkill

    molecular-dynamics

    Run and analyze molecular dynamics simulations with OpenMM and MDAnalysis. Set up protein/small molecule systems, define force fields, run energy minimization and production MD, analyze trajectories (RMSD, RMSF, contact maps, free energy surfaces). For structural biology, drug binding, and biophysics.

    Also in 5 projects that use this

The file

We split this skill into the rules it gives an agent

4 rules. 0 are common, 2 are distinctive, and 2 are very specific to this project.

  • 0

    Common

    Most of the 6 edited versions we read keep these.

  • 2

    Distinctive

    This author's own choices. Worth a look.

  • 2

    Very specific

    Tied to their project's names, files or tools. Probably skip.

No licence file, so all rights are reserved — read it at the source. We count its rules but don't quote them. Read them on GitHub.

“Common” is measured: kept by at least 6 in 10 of the 6 edited versions of this file we could read. “Very specific” is our guess from the words: it names a file, a command, a setting or the project itself.

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