mmod), Schrödinger Maestro (.mae), Standard Molecular Data (.smd), Tripos Mol2 (.mol2. rd), MDL RXNFiles, both V2000 and V3000 connection tables (.rxn), MMI SketchEl Molecule (.el), Molinspiration JME String (.jme), RCSB MacroMolecular Transmission Format (.mmtf), RCSB Protein Data Bank Files (.pdb. Our latest development, MOLGEN 5.0 is intended to combine the advantages of the previous approaches, i.e.the efficiency of MOLGEN 3. Users can also use it to analyze compound property, convert chemical structures to IUPAC names, view 3D models, etc. In addition, for ligand-based screening computations or. Having now more than 20 years of experience, we can offer several products: MOLGEN 5. To achieve such process, the 3D structures of the small chemical compounds have to be generated. Equipped with powerful database functionality and various search options including Exact Match, Substructure, and Similarity, Chemspace provides researchers with.
#Chemical structure to name generator portable#
dx), ISIS Sketch File (.skc), ISIS Sketch Transportable Graphics File (.tgf), MDL MOLFiles, both V2000 and V3000 connection tables (.mol. The MOLGEN project arose in 1985 from the idea to provide an efficient and portable tool for molecular structure elucidation in chemical industry, research, and education. With more than 260 million chemical building blocks from numerous suppliers, Chemspace offers the most comprehensive coverage of the chemical space available through a single source.
cxcalc -S name input.sdf -o named.sdf API. When a drug is first discovered, it is given a chemical name, which describes the atomic or molecular structure of the drug. Adding names as an additional field to a SDfile can be achieved with the cxcalc tool.
Generate the most popular common name for a structure (It fails if none is known.): molconvert name:common -s viagra.
#Chemical structure to name generator generator#
smiles), IUPAC InChI (.inchi), IUPAC JCAMP-DX (.jdx. Name generator Since version 4.1.7, Marvin contains a IUPAC name generator for the computation of the IUPAC name of any compound. Read and write many popular chemical file types for working with the applications you use:ĪCD/ChemSketch Documents (.sk2), ChemDoodle Documents (.icl), ChemDoodle 3D Scenes (.ic3), ChemDoodle Javascript Data (.cwc.js), CambridgeSoft ChemDraw Exchange (.cdx), CambridgeSoft ChemDraw XML (.cdxml), Crystallographic Information Format (.cif), CHARMM CARD File (.crd), ChemAxon Marvin Document (.mrv), Chemical Markup Language (.cml), Daylight SMILES (.smi.
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