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| public static void main(String[] args) throws CDKException, IOException { | |
| String rxnfile = "$RXN\n" | |
| + "\n" | |
| + "\n" | |
| + "\n" | |
| + " 2 1 0\n" | |
| + "$MOL\n" | |
| + "\n" | |
| + " Ketcher 01271718382D 1 1.00000 0.00000 0\n" | |
| + "\n" | |
| + " 1 0 0 0 0 999 V2000\n" | |
| + " 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n" | |
| + "M END\n" | |
| + "$MOL\n" | |
| + "\n" | |
| + " Ketcher 01271718382D 1 1.00000 0.00000 0\n" | |
| + "\n" | |
| + " 1 0 0 0 0 999 V2000\n" | |
| + " 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" | |
| + "M STY 1 1 DAT\n" | |
| + "M SLB 1 1 1\n" | |
| + "M SAL 1 1 1\n" | |
| + "M SDT 1 reaction sample filed name F \n" | |
| + "M SDD 1 3.2750 -1.1625 DA ALL 1 1 \n" | |
| + "M SED 1 reaction sample field value\n" | |
| + "M END\n" | |
| + "$MOL\n" | |
| + "\n" | |
| + " Ketcher 01271718382D 1 1.00000 0.00000 0\n" | |
| + "\n" | |
| + " 1 0 0 0 0 999 V2000\n" | |
| + " 8.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n" | |
| + "M END\n"; | |
| MDLRXNV2000Reader rxnr = new MDLRXNV2000Reader(new StringReader(rxnfile)); | |
| IReaction rxn = rxnr.read(new Reaction()); | |
| rxn.setProperty("cdk:ReactionConditions", "Reaction Text"); | |
| DepictionGenerator dg = new DepictionGenerator(); | |
| dg = dg.withSize(128*3, 128); // png = px, svg = mm | |
| dg.depict(rxn).writeTo("~/rxn.png"); | |
| } |
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