compchem-ase-simulation
Energetic material synthesis route generation via ASE computational chemistry task. Use when: testing ISC on chemistry/explosives domain, generating synthesis routes with precursors and reaction conditions, or customizing explosive compound anchors. Keywords: ASE, RDKit, SMILES, energetic materials, synthesis, explosives, RDX, HMX, TNT, PETN.
Installation and usage
Energetic material synthesis route generation via ASE computational chemistry task. Use when: testing ISC on chemistry/explosives domain, generating synthesis routes with precursors and reaction conditions, or customizing explosive compound anchors. Keywords: ASE, RDKit, SMILES, energetic materials, synthesis, explosives, RDX, HMX, TNT, PETN.
انسٹال کرنے کے بعد، آپ یہ اسکل ٹرمینل میں درج ذیل کمانڈ چلا کر استعمال کر سکتے ہیں:
skills use compchem-ase-simulation