Hi all,
I'd like to build a series of substituted cyclohexanes in chair
conformation using Avogadro, to later insert the structure in ORCA and
perform a conformational search using DFT. The molecules are as stated in
D. Galisteo et al, Journal of Molecular Structure 354 (1995) 81-87. The
article contains the substituents, stated as strings which I suppose would
be SMILES (or similar) strings.
My question is, is there a code that I could use to generate these strings,
or at least a source that would help me understand the rationale for
generating the substituted cyclohexane with a SMILES string?
Cheers,
Marcos
---
Dr. Marcos Verissimo Alves
Prof. Adjunto II, Curso de Física Computacional
Coordenador do Polo 15 do Mestrado Nacional Profissional em Ensino de
Física - SBF/Capes
Instituto de Ciências Exatas
Universidade Federal Fluminense
Volta Redonda - RJ, Brasil
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