Results for “rdkit”
9 skills
lingxling rdkit
Provides guidance for using RDKit to read and write molecular structures, calculate descriptors, generate fingerprints, perform substructure searches, and handle chemical reactions.
253 · bundle
lingxling datamol
Pythonic wrapper around RDKit for cheminformatics, simplifying SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, and parallel processing while returning native rdkit.Chem.Mol objects.
253 · bundle
k-dense-ai molfeat
Convert chemical structures (SMILES or RDKit molecules) into numerical representations for machine learning using 100+ featurizers, including ECFP, MACCS, descriptors, and pretrained models like ChemBERTa.
30.2k · bundle
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lingxling molfeat
Convert chemical structures (SMILES or RDKit molecules) into numerical representations for machine learning, covering 100+ featurizers including ECFP, MACCS, descriptors, and pretrained models like ChemBERTa, with support for QSAR modeling and virtual screening.
253 · bundle
akillness rtk
Install, initialize, verify, and troubleshoot RTK (Rust Token Killer) for AI coding agents. Use when you need to reduce shell-command token output, confirm that the correct `rtk` binary is installed, choose between Homebrew, install.sh, or Cargo installation, wire `rtk init` for Claude Code, Codex, Gemini CLI, Cursor, Copilot, Windsurf, Cline, or OpenCode, or use compact wrappers such as `rtk git status`, `rtk read`, `rtk grep`, `rtk test`, `rtk lint`, and `rtk gain`. Triggers on: rtk, rust token killer, token saver cli, rtk init, rtk gain, codex rtk, gemini rtk, opencode rtk, claude hook token reduction.
42 · bundle
tianhao909 rwkv-architecture
RNN+Transformer hybrid with O(n) inference. Linear time, infinite context, no KV cache. Train like GPT (parallel), infer like RNN (sequential). Linux Foundation AI project. Production at Windows, Office, NeMo. RWKV-7 (March 2025). Models up to 14B parameters.
1 · bundle
lingxling medchem
Filters and prioritizes compound libraries in drug discovery using drug-likeness rules, structural alerts, complexity metrics, and a query language.
253 · bundle
alterlab-ieu alterlab-molfeat
Featurizes molecules for machine learning with molfeat (100+ featurizers) — ECFP/MACCS/MAP4 fingerprints, RDKit and Mordred physicochemical descriptors, and pretrained embeddings (ChemBERTa, ChemGPT, GIN) exposed as scikit-learn transformers that convert SMILES into feature vectors. Use when turning molecules into ML-ready feature matrices for QSAR/QSPR or virtual screening, or benchmarking fingerprint against descriptor and embedding representations; for training models and MoleculeNet benchmarks on those features prefer alterlab-deepchem, and for low-level fingerprint or descriptor primitives prefer alterlab-rdkit. Part of the AlterLab Academic Skills suite.
60 · bundle
k-dense-ai medchem
Apply medicinal chemistry filters for compound triage: drug-likeness rules (Lipinski, Veber, CNS), structural alert catalogs (PAINS, NIBR, ChEMBL), complexity metrics, and a custom query language for library filtering.
30.2k · bundle