ACD/Name to Structure Batch
What's New
The new features of ACD/Name to Structure Batch include the continuous algorithm enhancements and the addition of new trivial names.
Download a PDF copy of the expanded details on What's New with ACD/Name to Structure Batch, or contact your Account Manager or Distributor.
The key new features of ACD/Name to Structure Batch, version 10 release, are:
- 10% increase in the internal library of trivial chemical names, resulting in augmented Name to Structure functionality
- Augmented structure generation from SMILES and InChI™ notations
- Increased speed of nomenclature generation
Among the key features of ACD/Name to Structure Batch presented below, are:
- Unique algorithm to generate structures from InChI identifier labels.
- Support of multiparent fused names.
- Expanded data files of nonsystematic names, additional name types, and more flexible grammar rules.
- Increased speed of structure generation.
Generate chemical structures from IUPAC International Chemical Identifier (InChI)
In the ACD/Name group of products, version 9.0, we have implemented the InChI Protocol and added a unique "reverse" service that helps recreate chemical structures from InChI labels. We believe that this initiative will have a significant fast-forward effect on modern chemical information retrieval, cheminformatics, and data mining.
Expanded internal data files
More than 17,000 additional names and registry numbers were added to version 9.0 of ACD/Dictionary (included with ACD/Name). The corresponding internal data files have increased in size, permitting ACD/Name to Structure to understand a greater variety of chemical names, both trivial and systematic.
Increased speed of structure generation
Out tests indicate that structure generation offered in version 9.0 is about five times quicker than in the previous version. In addition, "Estimated Time Left" progress indicator helps users estimate time needed to finish structure generation for a database of chemical names.
Support of multi-parent fused systems
Version 9.0 can now generate structures from systematic names for fused multi-parent systems. For examples, please refer to the Technical Info (Name to Structure) section of the ACD/Name product description.
More flexibility in treating accepted chemical name grammar
New additional procedures allow users to convert names that do not strictly follow systematic nomenclature rules. Among affected compounds are those with suffix groups, functional parents, and functional class names.
ACD/Name to Structure Batch incorporates the same improvements in naming as does ACD/Name to Structure:
- Generate structures for systematic names of cyclic peptides
- Convert names of natural compounds with epoxy-modifiers into structures
- Expanded possibilities to treat trivial and semisystematic names
- Produce polymer structures from names
In addition to general improvements in structure generation, version 8.0 allows users to input names and generated structures directly into ACD/ChemFolder databases while working with text or MDL ISIS database and SDfiles.
SMILES Notation
Convert large numbers of names in SMILES format to chemical structures.
For more details on the recent improvements in the algorithm, please refer to ACD/Name to Structure.
ACD/Name to Structure now has a Batch analog. The batch program generates structures from systematic and non-systematic chemical names of general organic, some biochemical and inorganic compounds within the scope of its possibilities and restrictions.
ACD/Name to Structure Batch works with text or MDL *.sdf or *.db or ChemFolder *.cfd formats. The output files in MDL *.sdf and *.db formats contain generated structures, identification information and special warnings about reliability of generated structures. The *.db files are version 2.2 ISIS/Base. Special output options include your choice of separator characters, and the capability to specify a mask for output of ID number, compound name, etc.
ACD/Name to Structure Batch will save the generated structures to the same files or to other files in *.sdf format. |
