Tagged chemistry

Train and run Uni-Mol molecular property prediction models from a CLI

Pull protein, pathway and chemical annotations from UniProt, KEGG and ChEMBL

Simulate ignition delay and homogeneous chemical reactors with Cantera mechanisms

Parse, standardize and featurize SMILES molecules with a friendly RDKit wrapper

Build molecular property models with DeepChem for toxicity, solubility and ADMET

Predict protein-ligand binding poses with DiffDock for docking and virtual screening

Solve seawater carbonate chemistry from alkalinity, carbon and pH with PyCO2SYS

Set up, run and analyze molecular dynamics simulations with OpenMM and MDAnalysis

Turn small molecules into fingerprints, descriptors and embeddings for QSAR models

Run cloud molecular modeling for pKa, docking and dynamics with Rowan

Run AlphaFold, Boltz and other protein design models on Tamarind Bio via API

Build molecular graph models for property prediction and generation with TorchDrug

Analyze molecules with RDKit for descriptors, fingerprints and substructure search

Predict solubility, permeability and logD for small molecules from SMILES strings

Generate novel small-molecule ligands and hits for a target with Boltz

Screen and rank a small-molecule library against a target, with ADME scores

Search ChEBI for chemical compounds, ontology terms and structure metadata

Query ChEMBL for bioactivity, molecules, targets and drug mechanisms

Predict drug ADMET properties like hERG, clearance and Lipinski with RDKit

Set up reproducible ASE, pymatgen and MD calculations with converged settings

Estimate binding affinity and screen docking scores across compound batches

Run NVIDIA BioNeMo models for protein folding, docking and molecule design

Pin down RDKit descriptor definitions like Lipinski donor counts and TPSA

Train molecular property models with DeepChem featurizers and MoleculeNet data

Generate drug-like molecules with scaffold growing and multi-objective filters

Chain structure prediction, docking, design and ADMET into one drug pipeline

Simulate PCR, restriction digests, Gibson and Golden Gate cloning in silico

Run end-to-end protein-ligand docking with pocket detection and pose ranking

Iterate on lead molecules with analyze, generate and verify optimization loops

Find similar ChEMBL and ZINC compounds to ground molecular property predictions

Draw publication-quality 2D molecule grids, scaffolds and 3D views

Turn SMILES molecules into ECFP, MACCS and pretrained model features

Balance several ADMET properties at once in Pareto-aware molecular design

Run cloud quantum chemistry jobs for pKa, conformers and cofolding with Rowan

Validate SMILES strings and catch invalid molecules from LLM output

Run AlphaFold, Boltz and other molecular design models through Tamarind Bio

Train graph neural networks on node, link and molecular graph tasks with PyG

Build graph neural networks for molecules and proteins with TorchDrug

Predict small-molecule binding poses against proteins with DiffDock NIM

Generate drug-like molecules and optimize leads with the GenMol NIM

Extract per-molecule embeddings from KERMT checkpoints as NumPy files

Fine-tune a KERMT molecular encoder on your labeled CSV data in a container

Predict molecular properties from SMILES CSVs with a fine-tuned KERMT model

Pretrain a new KERMT molecular model from scratch on your SMILES corpus

Generate and optimize small molecules in latent space with MolMIM NIM

Write and debug GPU-accelerated RDKit fingerprint and similarity code with nvMolKit

Look up chemical properties and structures in PubChem by name or SMILES

Render protein structures in PyMOL with alignments and distance measures

Compute RDKit fingerprints, Lipinski properties and QED drug-likeness scores