「hcl」の検索結果

Azure Batch SDK for Java. Run large-scale parallel and HPC batch jobs with pools, jobs, tasks, and compute nodes. Triggers: "BatchClient java", "azure batch java", "batch pool java", "batch job java", "HPC java", "parallel computing java".

日本語の概要は準備中です。原文の説明を表示しています。

AiZynthFinder retrosynthetic route planning (CASP) from AstraZeneca Molecular AI. Monte Carlo tree search guided by a template-based neural expansion policy recursively disconnects a target SMILES until precursors are found in a purchasable stock. Covers config.yml (v4 format), aizynthcli batch screening, the AiZynthFinder/AiZynthExpander Python API, one-step disconnections, custom stocks via smiles2stock, scorers, Retro*/breadth-first/DFPN search alternatives, and reading output.json.gz / trees.json. Use for synthesis route planning, synthesizability screening, and building-block/precursor search. For reaction barriers use neb-irc-activation-energy; for 2D reaction scheme drawing use rdkit-chemdraw-cdxml.

日本語の概要は準備中です。原文の説明を表示しています。