strainedSMILES2xyz: a workflow for reliable 3D structures of strained molecules from SMILES

Abstract Accurate 3D structure generation from SMILES is essential for data-driven chemistry but often fails for strained ring systems. We introduce strainedSMILES2xyz, a Python workflow that improves conformer generation by relaxing RDKit constraints, exploring stereoisomer variants, and correcting...

पूर्ण विवरण

ग्रंथसूची विवरण

मुख्य लेखकों:	Tori Demuth, Julian Schnizer, Dennis Svatunek
स्वरूप:	Artigo
भाषा:	Inglês
प्रकाशित:	BMC 2026-05-01
श्रृंखला:	Journal of Cheminformatics
विषय:	Ring strain Conformer generation RDKit Bioorthogonal chemistry Cycloalkynes trans-Cycloalkenes
ऑनलाइन पहुंच:	https://doi.org/10.1186/s13321-026-01219-0
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