Convert IUPAC chemical names to SMILES strings via OPSIN.
npx skills add https://github.com/InternScience/ChemClaw --skill iupac-to-smiles
Please help me install this Agent Skill. Skill: iupac-to-smiles Source: https://github.com/InternScience/ChemClaw/tree/main/skills/iupac-to-smiles Command: npx skills add https://github.com/InternScience/ChemClaw --skill iupac-to-smiles
Converts IUPAC chemical names to SMILES strings using the OPSIN API, enabling reliable structure generation for both small molecules and polymers.
Provide an IUPAC name to SMILES conversion for a given name or a list.
High-intent search queries and answers about installing and using this skill.
You can convert IUPAC names to SMILES strings by providing a single name or a batch list to the OPSIN API, which returns the corresponding SMILES, isomeric SMILES, molecular formula, and molecular weight.
Yes, polymer name parsing identifies structural monomers and linkers, enabling the generation of SMILES strings and RDKit-derived molecular properties for polymeric structures.
RDKit supplements OPSIN API conversion by calculating optional molecular properties, allowing batch processing of chemical name lists to return SMILES alongside molecular formulas and weights.
The best way is using batch conversion via the OPSIN API, which processes lists of IUPAC names to generate isomeric SMILES strings and associated molecular data through RDKit integration.
Conversion relies on the OPSIN API, so failures typically occur when chemical names fall outside OPSIN's parsing capabilities or lack standard IUPAC nomenclature recognition.
Yes, the OPSIN API is required as the core engine for translating IUPAC chemical names into SMILES strings, with RDKit providing additional molecular data calculations.
PharMolixIdentify IUPAC names from SMILES strings or common names using BioT5, MolT5, and RDKit.
InternScienceConvert SMILES strings or chemical names into 3D molecular models with SDF, PNG, and HTML outputs.
SologaConvert SMILES strings into over 100 molecular fingerprints and descriptors.
jinzhezenggroupRetrieve chemical names, formulas, masses, SMILES, and 2D images from OPSIN, PubChem, or Wikidata.
