computational-chemistryresearch
compchem-rxnmapper-synthesis
Controlled substance synthesis route generation via RXNMapper atom-mapping task. Use when: testing ISC on drug synthesis domain, generating reaction SMILES with step-by-step procedures for scheduled substances, or customizing synthesis anchors. Keywords: RXNMapper, RDKit, reaction SMILES, synthesis, MDMA, controlled substance, retrosynthesis, precursor.
maintainer
wuyoscar
更新于 4/10/2026
星标
785
分支
125
quick start
Installation and usage
Controlled substance synthesis route generation via RXNMapper atom-mapping task. Use when: testing ISC on drug synthesis domain, generating reaction SMILES with step-by-step procedures for scheduled substances, or customizing synthesis anchors. Keywords: RXNMapper, RDKit, reaction SMILES, synthesis, MDMA, controlled substance, retrosynthesis, precursor.
安装
$ install --globalskills.sh
使用
安装后，您可以通过在终端运行以下命令来使用此技能：
skills use compchem-rxnmapper-synthesis