home/categories/computational-chemistry
category focus

Chemistry

Molecular modeling and reactions.

1308 個技能all categories
sorting
stars
current ordering strategy
query
all entries
refine the visible subset
computational-chemistry
150.4K

healthcare-cdss-patterns

Clinical Decision Support System (CDSS) development patterns. Drug interaction checking, dose validation, clinical scoring (NEWS2, qSOFA), alert severity classification, and integration into EMR workflows.

affaan-m
affaan-m
research
open
computational-chemistry
54.3K

qmd

Search personal knowledge bases, notes, docs, and meeting transcripts locally using qmd — a hybrid retrieval engine with BM25, vector search, and LLM reranking. Supports CLI and MCP integration.

NousResearch
NousResearch
research
open
computational-chemistry
54.3K

gguf-quantization

GGUF format and llama.cpp quantization for efficient CPU/GPU inference. Use when deploying models on consumer hardware, Apple Silicon, or when needing flexible quantization from 2-8 bit without GPU requirements.

NousResearch
NousResearch
research
open
computational-chemistry
33.4K

attack-tree-construction

Build comprehensive attack trees to visualize threat paths. Use when mapping attack scenarios, identifying defense gaps, or communicating security risks to stakeholders.

wshobson
wshobson
research
open
computational-chemistry
32.1K

azure-ai-anomalydetector-java

Build anomaly detection applications with Azure AI Anomaly Detector SDK for Java. Use when implementing univariate/multivariate anomaly detection, time-series analysis, or AI-powered monitoring.

sickn33
sickn33
research
open
computational-chemistry
32.1K

cirq

Cirq is Google Quantum AI's open-source framework for designing, simulating, and running quantum circuits on quantum computers and simulators.

sickn33
sickn33
research
open
computational-chemistry
32.1K

embedding-strategies

Guide to selecting and optimizing embedding models for vector search applications.

sickn33
sickn33
research
open
computational-chemistry
32.1K

superpowers-lab

Lab environment for Claude superpowers

sickn33
sickn33
research
open
computational-chemistry
32.1K

viboscope

Psychological compatibility matching — find cofounders, collaborators, and friends through validated psychometrics

sickn33
sickn33
research
open
computational-chemistry
18.1K

adaptyv

How to use the Adaptyv Bio Foundry API and Python SDK for protein experiment design, submission, and results retrieval. Use this skill whenever the user mentions Adaptyv, Foundry API, protein binding assays, protein screening experiments, BLI/SPR assays, thermostability assays, or wants to submit protein sequences for experimental characterization. Also trigger when code imports `adaptyv`, `adaptyv_sdk`, or `FoundryClient`, or references `foundry-api-public.adaptyvbio.com`.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

cirq

Google quantum computing framework. Use when targeting Google Quantum AI hardware, designing noise-aware circuits, or running quantum characterization experiments. Best for Google hardware, noise modeling, and low-level circuit design. For IBM hardware use qiskit; for quantum ML with autodiff use pennylane; for physics simulations use qutip.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

datamol

Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

deepchem

Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when you want extensive featurization options and MoleculeNet benchmarks. Best for quick experiments with pre-trained models, diverse molecular representations. For graph-first PyTorch workflows use torchdrug; for benchmark datasets use pytdc.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

depmap

Query the Cancer Dependency Map (DepMap) for cancer cell line gene dependency scores (CRISPR Chronos), drug sensitivity data, and gene effect profiles. Use for identifying cancer-specific vulnerabilities, synthetic lethal interactions, and validating oncology drug targets.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

diffdock

Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

histolab

Lightweight WSI tile extraction and preprocessing. Use for basic slide processing tissue detection, tile extraction, stain normalization for H&E images. Best for simple pipelines, dataset preparation, quick tile-based analysis. For advanced spatial proteomics, multiplexed imaging, or deep learning pipelines use pathml.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

imaging-data-commons

Query and download public cancer imaging data from NCI Imaging Data Commons using idc-index. Use for accessing large-scale radiology (CT, MR, PET) and pathology datasets for AI training or research. No authentication required. Query by metadata, visualize in browser, check licenses.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

matchms

Spectral similarity and compound identification for metabolomics. Use for comparing mass spectra, computing similarity scores (cosine, modified cosine), and identifying unknown compounds from spectral libraries. Best for metabolite identification, spectral matching, library searching. For full LC-MS/MS proteomics pipelines use pyopenms.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

medchem

Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

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.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

molfeat

Molecular featurization for ML (100+ featurizers). ECFP, MACCS, descriptors, pretrained models (ChemBERTa), convert SMILES to features, for QSAR and molecular ML.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

pyopenms

Complete mass spectrometry analysis platform. Use for proteomics workflows feature detection, peptide identification, protein quantification, and complex LC-MS/MS pipelines. Supports extensive file formats and algorithms. Best for proteomics, comprehensive MS data processing. For simple spectral comparison and metabolite ID use matchms.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

pytdc

Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.

K-Dense-AI
K-Dense-AI
research
open
computational-chemistry
18.1K

qiskit

IBM quantum computing framework. Use when targeting IBM Quantum hardware, working with Qiskit Runtime for production workloads, or needing IBM optimization tools. Best for IBM hardware execution, quantum error mitigation, and enterprise quantum computing. For Google hardware use cirq; for gradient-based quantum ML use pennylane; for open quantum system simulations use qutip.

K-Dense-AI
K-Dense-AI
research
open
Page 1 / 55
Next