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Dannnno / Chemistry

Simulation of organic chemistry reactions has been moved here
https://github.com/PyCAOS/CAOS
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Mol files #17

Closed Dannnno closed 9 years ago

Dannnno commented 9 years ago

I should be able to support more or less all of the Accelrys CTfile formats. All information gathered from http://download.accelrys.com/freeware/ctfile-formats/ctfile-formats.zip

molfiles

Molecule files: Each molfile describes a single molecular structure which can contain disjoint fragments.

RGfiles

Rgroup files: An RGfile describes a single molecular query with Rgroups. Each RGfile is a combination of Ctabs defining the root molecule and each member of each Rgroup in the query.

rxnfiles

Reaction files: Each rxnfile contains the structural information for the reactants and products of a single reaction.

SDfiles

Structure-data files: An SDfile contains structures and data for any number of molecules. Together with RDfiles, SDfiles are the primary format for large-scale data transfer between Accelrys databases.

RDfiles

Reaction-data files: Similar to SDfiles in concept, the RDfile is a more general format that can include reactions as well as molecules, together with their associated data.

XDfiles

XML-data files: XML-based data format for transferring recordsets of structure or reaction information with associated data. An XDfile can contain structures or reactions that use any of the CTfile formats, Chime strings, or SMILES strings. Chime is a compressed, encrypted format used to render structures and reactions on a Web page. SMILES (Simplified Molecule Input Line Entry System) is a line notation format that uses character strings and SMILES syntax to represent a structure.

Dannnno commented 9 years ago

I'm pretty sure I'm gonna pass this off to OpenBabel instead