11Introduction
22============
33
4- ` Reaction Decoder Tool (RDT) v3.2 .0 `
4+ ` Reaction Decoder Tool (RDT) v3.3 .0 `
55--------------------------------------
66
77** Toolkit-agnostic reaction mapping engine** with CDK adapter. Deterministic, no training data required.
@@ -109,7 +109,7 @@ The package namespace has changed from `uk.ac.ebi` to `com.bioinceptionlabs` in
109109<!-- Old (v2.x) -->
110110<groupId >uk.ac.ebi.rdt</groupId >
111111
112- <!-- New (v3.2 .0+) -->
112+ <!-- New (v3.3 .0+) -->
113113<groupId >com.bioinceptionlabs</groupId >
114114```
115115
@@ -181,7 +181,7 @@ Sub-commands
181181` AAM using SMILES `
182182
183183 ```
184- java -jar rdt-3.2 .0-jar-with-dependencies.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 -c -j AAM -f TEXT
184+ java -jar rdt-3.3 .0-jar-with-dependencies.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 -c -j AAM -f TEXT
185185 ```
186186
187187` Perform AAM ` for Transporters
@@ -190,14 +190,14 @@ Sub-commands
190190` AAM using SMILES ` (accept mapping with no bond changes -b)
191191
192192 ```
193- java -jar rdt-3.2 .0-jar-with-dependencies.jar -Q SMI -q "O=C(O)C(N)CC(=O)N.O=C(O)C(N)CS>>C(N)(CC(=O)N)C(=O)O.O=C(O)C(N)CS" -b -g -c -j AAM -f TEXT
193+ java -jar rdt-3.3 .0-jar-with-dependencies.jar -Q SMI -q "O=C(O)C(N)CC(=O)N.O=C(O)C(N)CS>>C(N)(CC(=O)N)C(=O)O.O=C(O)C(N)CS" -b -g -c -j AAM -f TEXT
194194 ```
195195
196196` Annotate Reaction using SMILES `
197197---------------------------------
198198
199199 ```
200- java -jar rdt-3.2 .0-jar-with-dependencies.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 -c -j ANNOTATE -f XML
200+ java -jar rdt-3.3 .0-jar-with-dependencies.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 -c -j ANNOTATE -f XML
201201 ```
202202
203203
@@ -207,12 +207,12 @@ Sub-commands
207207` Compare Reactions using SMILES with precomputed AAM mappings `
208208
209209 ```
210- java -jar rdt-3.2 .0-jar-with-dependencies.jar -Q RXN -q example/ReactionDecoder_mapped.rxn -T RXN -t example/ReactionDecoder_mapped.rxn -j COMPARE -f BOTH -u
210+ java -jar rdt-3.3 .0-jar-with-dependencies.jar -Q RXN -q example/ReactionDecoder_mapped.rxn -T RXN -t example/ReactionDecoder_mapped.rxn -j COMPARE -f BOTH -u
211211 ```
212212
213213
214214` Compare Reactions using RXN files `
215215
216216 ```
217- java -jar rdt-3.2 .0-jar-with-dependencies.jar -Q RXN -q example/ReactionDecoder_mapped.rxn -T RXN -t example/ReactionDecoder_mapped.rxn -j COMPARE -f BOTH
217+ java -jar rdt-3.3 .0-jar-with-dependencies.jar -Q RXN -q example/ReactionDecoder_mapped.rxn -T RXN -t example/ReactionDecoder_mapped.rxn -j COMPARE -f BOTH
218218 ```
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