Results for “pubchem”

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

Predict molecular properties, train graph neural networks, and run drug discovery workflows using DeepChem's featurizers, models, and MoleculeNet benchmarks.

本地 pub2gg 全链路：文章→DeepSeek排版→GitHub存稿→WordPress发布→Telegram推送。不依赖阿里云中继，纯 Hermes 本地执行。

Molecular machine learning toolkit. Property prediction (ADMET, toxicity), GNNs (GCN, MPNN), MoleculeNet benchmarks, pretrained models, featurization, for drug discovery ML.

Applies medicinal-chemistry filters with the medchem library — drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, and molecular complexity metrics for compound prioritization and library cleanup. Use when filtering or triaging a compound library, flagging PAINS or reactive groups, or assessing drug-likeness of candidate molecules. Part of the AlterLab Academic Skills suite.

Advises against testosterone therapy in men with biochemical recurrence after prostate cancer treatment due to very limited data and potential risk of progression. Consider when a patient has a rising PSA after definitive therapy and the clinician evaluates testosterone for hypogonadism, questioning whether TTh is safe in BCR.

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

Filtros de química medicinal. Aplique regras de similaridade a fármacos (Lipinski, Veber), filtros PAINS, alertas estruturais, métricas de complexidade, para priorização de compostos e filtragem de bibliotecas.

Provide direct REST API access to PubMed via the NCBI E-utilities API, supporting advanced Boolean/MeSH queries, batch processing, and citation management. Use when searching biomedical literature by MeSH terms, retrieving abstracts or PMIDs in bulk, or scripting custom PubMed queries over raw HTTP/REST — for Python workflows prefer biopython (Bio.Entrez) instead, use this for direct REST work or custom API implementations. Part of the AlterLab Academic Skills suite.

Molecular machine learning toolkit. Property prediction (ADMET, toxicity), GNNs (GCN, MPNN), MoleculeNet benchmarks, pretrained models, featurization, for drug discovery ML.

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

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

Filters and prioritizes compound libraries in drug discovery using drug-likeness rules, structural alerts, complexity metrics, and a query language.

Molecular machine learning toolkit. Property prediction (ADMET, toxicity), GNNs (GCN, MPNN), MoleculeNet benchmarks, pretrained models, featurization, for drug discovery ML.

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.

Configure pubsub topic setup operations. Auto-activating skill for GCP Skills. Triggers on: pubsub topic setup, pubsub topic setup Part of the GCP Skills skill category. Use when working with pubsub topic setup functionality. Trigger with phrases like "pubsub topic setup", "pubsub setup", "pubsub".

Query 40+ bioinformatics services (UniProt, KEGG, ChEMBL, Reactome) with a unified Python interface for cross-database analysis, identifier mapping, and sequence analysis.

Search scientific papers via the BGPT MCP server and retrieve structured experimental data — methods, results, conclusions, quality scores, and 25+ metadata fields per paper.

Search Google Scholar and PubMed for papers, extract accurate metadata, validate citations, and generate properly formatted BibTeX entries.

Primary Python tool for 40+ bioinformatics services. Preferred for multi-database workflows: UniProt, KEGG, ChEMBL, PubChem, Reactome, QuickGO. Unified API for queries, ID mapping, pathway analysis. For direct REST control, use individual database skills (uniprot-database, kegg-database).

Analyzes biochemical processes, including enzyme kinetics, metabolic pathways, and biomolecule characterization, with practical techniques and examples.

Use when converting `PubmedArticle` XML from EDirect into APA-style citation text or APA-structured XML for downstream parsing.

Build and train graph neural networks for drug discovery, protein modeling, and molecular science using PyTorch-native tools.

Use when resolving structured citation fields or citation XML into candidate PubMed IDs with EDirect matching modes.

Graph-based drug discovery toolkit. Molecular property prediction (ADMET), protein modeling, knowledge graph reasoning, molecular generation, retrosynthesis, GNNs (GIN, GAT, SchNet), 40+ datasets, for PyTorch-based ML on molecules, proteins, and biomedical graphs.

Implements real-time pub/sub messaging with Ably's edge infrastructure, covering presence, message history, and token authentication.

Read, write, and manipulate genomic datasets including SAM/BAM/CRAM alignments, VCF/BCF variants, and FASTA/FASTQ sequences using a Pythonic interface to htslib.

Use when searching a local NCBI EDirect archive/postings index with Boolean, title, word, or pair queries inside the `x*` local-cache workflow.

Use when converting `PubmedArticle` XML into `Pubmed-entry` ASN.1 text, or into the intermediate XML form used before final ASN.1 emission.

Fetch and display BBC News stories from various sections and regions via RSS feeds. Use when the user asks for BBC news, UK news headlines, world news from BBC, or news from specific BBC sections (technology, business, politics, science, health, entertainment, regional UK news, or world regions).

Build a New PBIR Report (preview)

学术论文正文写作、结构设计与语言润色总入口。完整起草、续写、扩写、补写或实质性修订各学科的中英文论文正文时，进入paper-write-zh或paper-write-en；只做提纲、结构诊断或重排方案时，进入paper-shape结构模式；只做忠实润色或不新增研究内容的中译英时，进入paper-shape润色模式。研究评价转/doubao-academic-evaluator；独立系统性文献调研转/doubao-literature-research。

Create Beamer-style academic PPTX presentations using python-pptx. Produces publication-quality .pptx files with navy-blue Metropolis theme (16:9, frame title bars, progress bar) for conference talks, job market presentations, and seminar slides. Called by /present command.

Benchmarks zero-shot in-context learning on BIG-Bench Hard multiple-choice tasks, comparing self-generated demonstrations against direct prompting and chain-of-thought baselines, and reports accuracy.