WebFurthermore, only the following formats supports the enhanced stereo configuration of stereocenters: MDL extended (V3000) formats, Marvin mrv, Chemaxon extended smiles/smarts. More details on these are available at the following sources: JChem User's Guide: JChem Query Guide, Stereochemistry section. MarvinSketch help Weblts-europium . frequent; lts-europium; lts-fermium; Standalone Applications. ChemCurator. ChemCurator Getting Help and Support
Chemaxon Extended SMILES and SMARTS - CXSMILES …
WebSMILES. Marvin imports and exports SMILES strings with the following specification rules: Atoms. Atoms are represented by their atomic symbols. Isotopic specifications are indicat WebAtoms. Atoms are represented by their atomic symbols. Isotopic specifications are indicated by preceding the atomic symbol. Any atom but not hydrogen is represented with '*'. '[Z] quality men\u0027s grooming kit
chemdescriptor · PyPI
WebMar 6, 2013 · Chemaxon chemicalize does this job really well, however I have a huge file and doing it manually is not possible. Is their a command line tool that I can include in my script in order to get the CAS numbers from the smiles string? I looked at the Molconverter and Cxcalc but could not figure out how to get the CAS numbers. WebChemaxon specific information in MDL MOL files; MOL file compression; MDL MOL Import and Export Options; Default valence of metal atoms; Daylight SMILES related formats. SMILES; SMARTS; SMILES and SMARTS import and export options; Chemaxon SMILES extensions. Chemaxon Extended SMILES and SMARTS - CXSMILES and CXSMARTS; … WebA user can define abbreviated groups to be used in MarvinSketch in a file called user.abbrevgroup. This file has to be placed in the ChemAxon settings directory that is located in the chemaxon or .chemaxon folder inside the home directory of the user. quality mega