business computational chemistry AI 技能

发现 business computational chemistry 相关 Skills，比较来源仓库和用途，查看适合你工作流的技能说明。

分类目录: business computational chemistry

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GitHub

dnanexus-integration

lifangda

DNAnexus cloud genomics platform. Build apps/applets, manage data (upload/download), dxpy Python SDK, run workflows, FASTQ/BAM/VCF, for genomics pipeline development and execution.

☆ 26查看技能

GitHub

Access and analyze comprehensive drug information from the DrugBank database including drug properties, interactions, targets, pathways, chemical structures, and pharmacology data. This skill should be used whe...

☆ 26查看技能

GitHub

medchem

lifangda

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

☆ 26查看技能

GitHub

matchms

lifangda

Mass spectrometry analysis. Process mzML/MGF/MSP, spectral similarity (cosine, modified cosine), metadata harmonization, compound ID, for metabolomics and MS data processing.

☆ 26查看技能

GitHub

datamol

lifangda

Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery: SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, paral...

☆ 26查看技能

GitHub

pymatgen

lifangda

Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.

☆ 26查看技能

GitHub

clinical-decision-support

ovachiever

Generate professional clinical decision support (CDS) documents for pharmaceutical and clinical research settings, including patient cohort analyses (biomarker-stratified with outcomes) and treatment recommenda...

☆ 25查看技能

GitHub

clinical-reports

ovachiever

Write comprehensive clinical reports including case reports (CARE guidelines), diagnostic reports (radiology/pathology/lab), clinical trial reports (ICH-E3, SAE, CSR), and patient documentation (SOAP, H&P, disc...

☆ 25查看技能

GitHub

post-processing

HeshamFS

Extract, analyze, and visualize simulation output data. Use for field extraction, time series analysis, line profiles, statistical summaries, derived quantity computation, result comparison to references, and a...

☆ 23查看技能

GitHub

performance-profiling

HeshamFS

Identify computational bottlenecks, analyze scaling behavior, estimate memory requirements, and receive optimization recommendations for any computational simulation. Use when simulations are slow, investigatin...

☆ 23查看技能

GitHub

simulation-validator

HeshamFS

Validate simulations before, during, and after execution. Use for pre-flight checks, runtime monitoring, post-run validation, diagnosing failed simulations, checking convergence, detecting NaN/Inf, or verifying...

☆ 23查看技能

GitHub

patent-reviewer

RobThePCGuy

Expert system for reviewing utility patent applications against USPTO MPEP guidelines.

☆ 22查看技能

GitHub

patent-application-creator

RobThePCGuy

Complete end-to-end patent application creation from invention disclosure to USPTO-ready filing - prior art search, claims drafting, specification writing, diagrams, compliance checking

☆ 22查看技能

GitHub

prd-v03-moat-definition

mattgierhart

Assess competitor defensibility and define our own moat strategy during PRD v0.3 Commercial Model. Triggers on requests to analyze competitor moats, define our defensibility, assess switching costs, identify vu...

☆ 21查看技能

GitHub

linear-solvers

HeshamFS

Select and configure linear solvers for systems Ax=b in dense and sparse problems. Use when choosing direct vs iterative methods, diagnosing convergence issues, estimating conditioning, selecting preconditioner...

☆ 21查看技能

GitHub