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CACTVS

The different internal and external file formats make it necessary to have programs which convert one format into another. One of the first conversion programs for chemical structure information was Babel (around 1992). It supports almost 50 data formats for input and output of chemical structure information [61]. CLIFF is another file format converter based on the CACTVS technology and which supports nearly the same number of file formats [29]. In contrast to Babel, the program is more comprehensive it is able to convert chemical reaction information, and can calculate missing atom coordinates [29]. [Pg.46]

The flic presented contains 11 data items. The header lines arc property names as used by CACTVS [64, 65], and arc sufficiently self-descriptive. For example, E NHDONORS is the number of hydrogen bond donor.s, E SM1LES" is the SMILES string representing the structure of sulfamidc, and E LOGP is the logP value (octanol/water partition coefficient) for this substance. [Pg.51]

Early implementations of the CIP rules for computer detection and specification of chirality were described for the LHASA [105], CHIRON [106], and CACTVS [107] software packages. Recently, several commercial molecular editors and visualizers (e.g., CambridgeSoft s ChemOffice, ACD s I-Lab, Accelrys WebLab, and MDL s AutoNom) have also implemented the CIP rules. [Pg.79]

The CACTVS molecule editor is a graphical input tool for molecular structures and is free of charge for non-profit use. It can be used as a stand-alone or as a dependent remote program of the CACTVS computation workbench. The software is available for aU platforms (excluding Macintosh systems). [Pg.139]

Name/ version Alchemy 2000 V2.0 ACD/ Chems-ketch 5.0 Chem- Drauf 7.0.1 Chemsite 3.01 Chemistry 4D Draw 6.0 Chem Window 6.0 Isis/Drow Z4 CACTVS 3.176 ACD/SDA 1.30 jehem- Paint7 V1.Zpre JME Mervin 2.10.5 ... [Pg.148]

CACTVS Home Page http // www2.chemie.uni-erlangen.de/ software... [Pg.164]

The Web-based graphical user interface permits a choice from numerous criteria and the performance of rapid searches. This service, based on the chemistry information toolkit CACTVS, provides complex Boolean searches. Flexible substructure searches have also been implemented. Users can conduct 3D pharmacophore queries in up to 25 conformations pre-calculated for each compound. Numerous output formats as well as 2D and 3D visuaHzation options are supplied. It is possible to export search results in various forms and with choices for data contents in the exported files, for structure sets ranging in size from a single compound to the entire database. Additional information and down-loadable files (in various formats) can be obtained from this service. [Pg.263]

CACTVS is a chemical information system which provides 2D and 3D complete structure, substructure, and similarity search on plain files of structures. The... [Pg.315]

Figure 6.12. Examples of SMILES notations for two compounds obtained using CACTVS and Daylight. Figure 6.12. Examples of SMILES notations for two compounds obtained using CACTVS and Daylight.
CACTVS screen vectors substructure descriptors (0 structural keys)... [Pg.77]

Examples of structural keys are —> Augmented Atoms (AA), atom pairs and related descriptors, and —> atom-type Estate counts. However, the most common structural keys implemented in specific automated tools are MACCS keys, BCI keys, and CACTVS screen vectors [Ihlenfeldt, Takahashi et al, 1994 Voigt, Bienfait et al, 2001]. [Pg.761]

Ihlenfeldt, W.D., Takahashi, Y., Abe, H. and Sasaki, S. (1994) Computation and management of chemical properties in CACTVS an extensible network approach toward modularity and compatibility. [Pg.1073]

There are some RPC servers running on Internet hosts which accept client requests to perform chemical computation services. This access path is typically much faster than offering similar services for example via the WWW, but locally installed software which speaks the RPC protocol of the application is necessary. An example of client-server computing for chemical applications using RPC is shown in Figure 1. Here a molecule editor (part of the CACTVS package ) acts as a client to a 3D-coordinate generation server if the output structure file is a 3D format. [Pg.1407]

Distributed Chemical Data Handling Systems - CACTVS... [Pg.1409]

The CACTVS system is probably the first instance of a general-purpose chemical data handling package designed to operate in a networked environment. In contrast to special-purpose chemistry-related software, this system is not limited to working with a fixed set of information (analysis of some predefined type of information, computation of some values. [Pg.1409]

CACTVS tools Extensive set of tools, multi-structure 2D display browser and spectral viewer are especially useful 30 formats, extensible by dynamic I/O modules... [Pg.1415]

CACTVS http //www2.organik.uni-erlangen.de/cactvs/... [Pg.1425]

See other pages where CACTVS is mentioned: [Pg.49]    [Pg.139]    [Pg.139]    [Pg.139]    [Pg.149]    [Pg.150]    [Pg.203]    [Pg.254]    [Pg.254]    [Pg.254]    [Pg.330]    [Pg.1413]    [Pg.1424]    [Pg.3610]   
See also in sourсe #XX -- [ Pg.79 , Pg.139 ]

See also in sourсe #XX -- [ Pg.254 ]

See also in sourсe #XX -- [ Pg.254 ]



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