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Given a file of molecules, screen them to pick out which ones might form polymers. Simple method presently, relying on combination reactions specified in another reactions (SMIRKS) file. Molecules pass screen if (1) They can fit / match all of the reactant positions for a reaction, and (2) The resulting product of such a reaction, satisfies (1) as well. If both of the above are satisfied, it should be straight-forward to see that the products from the reaction could repeatedly feed back into the reaction, generating an extended polymer of the original monomer molecule. Input: - Molecule file Can be any format understandable by oemolistream, assuming a properly named extension. For example, "molecules.smi" for SMILES format. - SMIRKS reaction file File containing one SMIRKS reaction string per line that will be used to screen the molecules Either of the above can take stdin as their source by specifying the filename "-" or ".smi" or something similar. See documentation of oemolistream for more information Output: - Screened molecule file Outputs all of the molecules from the source file that passed the screening criteria.
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Primary method, reads the source files to screen. See module documentation for more information. Note: This method takes actual File objects, oemolistreams and oemolostreams, not filenames, to allow the caller to pass "virtual Files" for the purpose of testing and interfacing. Use the "main" method to have the module take care of opening files from filenames. |
Read the contents of the file as a list of SMIRKS strings. Comment lines prefixed with "#" will be ignored. Expects one SMIRKS string per line of the file. Each SMIRKS string can be followed by any title / comment, etc. separated by whitespace. These will be ignored. |
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