11Introduction
22============
33
4- ` Reaction Decoder Tool (RDT) v3.0 .0 `
4+ ` Reaction Decoder Tool (RDT) v3.1 .0 `
55--------------------------------------
66
77` 1. Atom Atom Mapping (AAM) Tool `
@@ -137,7 +137,7 @@ Sub-commands
137137` AAM using SMILES `
138138
139139 ```
140- java -jar rdt-3.0 .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
140+ java -jar rdt-3.1 .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
141141 ```
142142
143143` Perform AAM ` for Transporters
@@ -146,14 +146,14 @@ Sub-commands
146146` AAM using SMILES ` (accept mapping with no bond changes -b)
147147
148148 ```
149- java -jar rdt-3.0 .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
149+ java -jar rdt-3.1 .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
150150 ```
151151
152152` Annotate Reaction using SMILES `
153153---------------------------------
154154
155155 ```
156- java -jar rdt-3.0 .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
156+ java -jar rdt-3.1 .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
157157 ```
158158
159159
@@ -163,12 +163,12 @@ Sub-commands
163163` Compare Reactions using SMILES with precomputed AAM mappings `
164164
165165 ```
166- java -jar rdt-3.0 .0-jar-with-dependencies.jar -Q RXN -q example/ReactionDecoder_mapped.rxn -T RXN -t example/ReactionDecoder_mapped.rxn -j COMPARE -f BOTH -u
166+ java -jar rdt-3.1 .0-jar-with-dependencies.jar -Q RXN -q example/ReactionDecoder_mapped.rxn -T RXN -t example/ReactionDecoder_mapped.rxn -j COMPARE -f BOTH -u
167167 ```
168168
169169
170170` Compare Reactions using RXN files `
171171
172172 ```
173- java -jar rdt-3.0 .0-jar-with-dependencies.jar -Q RXN -q example/ReactionDecoder_mapped.rxn -T RXN -t example/ReactionDecoder_mapped.rxn -j COMPARE -f BOTH
173+ java -jar rdt-3.1 .0-jar-with-dependencies.jar -Q RXN -q example/ReactionDecoder_mapped.rxn -T RXN -t example/ReactionDecoder_mapped.rxn -j COMPARE -f BOTH
174174 ```
0 commit comments