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GPU backend: Boltz-2 submits through the Slurm/Singularity runner adapter. Other tools stay visible until their adapters are configured.

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Ligand/Drug Design & Screening

Mordred Molecular Descriptor Calculator (from NS)

secondsPaperCodeProduction Ready

High-throughput descriptor engine for ML-ready molecular fingerprints.

Details Paper Code

Job Name

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EXAMPLES

Input Type *SMILESLigand FileDescriptor Set

Source: NeuroSnap.

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: ready
Storage: <5
Strategy: installed on Ubuntu backend via apt/venv; Slurm CPU adapter configured
Next: Ready for user-facing frontend submission; expand benchmark set before public production release.

Installed with apt RDKit plus a dedicated Mordred venv; Slurm smoke job 203 completed in 0.234 s and produced descriptor CSV output.

DynamicBind (from NS)

Predict protein-ligand complexes using protein structure files and ligands in SMILES format.

Ligand/Drug Design & Screening

DiffDock-L (from NS)

Dock a ligand onto any protein receptor with high accuracy.

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GenMol (from NS)

Generative AI for small molecule design and optimization.

Ligand/Drug Design & Screening

PocketFlow (from NS)

PocketFlow is a Deep Generative Model that generates ligands for target protein binding pockets.

Ligand/Drug Design & Screening

PocketXMol | Dock (from NS)

Pocket-conditioned docking for small molecules or peptides.

Ligand/Drug Design & Screening