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Reaction Decoder Tool (RDT)- v1.0
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@asad asad released this 09 Nov 04:00
· 635 commits to master since this release
v1.0
21e4387

Reaction Decoder Tool (RDT)

Atom Atom Mapping (AAM) Tool, Reaction Annotator and Comparator

Perform AAM

a) AAM using SMILES

java -jar ReactionDecoder.jar -Q SMI -q "CC(O)CC(=O)OC(C)CC(O)=O.O[H]>>[H]OC(=O)CC(C)O.CC(O)CC(O)=O" -g -j AAM -f TEXT

b) Annotate Reaction using SMILES

 java -jar ReactionDecoder.jar -Q SMI -q "CC(O)CC(=O)OC(C)CC(O)=O.O[H]>>[H]OC(=O)CC(C)O.CC(O)CC(O)=O" -g -j ANNOTATE -f XML

Compare Reactions

a) Compare Reactions using SMILES with precomputed AAM mappings

java -jar ReactionDecoder.jar -Q SMI -q -Q RXN -q example/ReactionDecoder_mapped.rxn  -T RXN -t example/ReactionDecoder_mapped.rxn -j COMPARE -f BOTH -u

b) Compare Reactions using RXN files

 java -jar ReactionDecoder.jar -Q RXN -q example/ReactionDecoder_mapped.rxn  -T RXN -t example/ReactionDecoder_mapped.rxn -j COMPARE -f BOTH
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