pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-05 22:04:27 +08:00
Code Issues Packages Projects Releases Wiki Activity

still not one would call perfect, but moving towards a not completely broken state

Browse Source
This commit is contained in:
Greg Landrum
2008-03-18 06:50:58 +00:00
parent 307710c7ae
commit 900e499ff9
6 changed files with 103 additions and 45 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
Code/Demos/SWIG/java_example/main.java
View File

@@ -27,9 +27,9 @@ public class main {
System.out.println("atom: " + mol.getAtomWithIdx(0).getAtomicNum());
System.out.println("bond: " + mol.getBondWithIdx(0).getIdx());
System.out.println("bond: " + mol.getBondWithIdx(0).getBondType());
System.out.println("hss: " + RDKFuncs.HasSubstructMatch(mol,RDKFuncs.MolFromSmarts("c")));
System.out.println("hss: " + RDKFuncs.HasSubstructMatch(mol,RDKFuncs.MolFromSmarts("C")));
System.out.println("hss: " + RDKFuncs.HasSubstructMatch(mol,RDKFuncs.MolFromSmarts("C")));
System.out.println("hss: " + RDKFuncs.hasSubstructMatch(mol,RDKFuncs.MolFromSmarts("c")));
System.out.println("hss: " + RDKFuncs.hasSubstructMatch(mol,RDKFuncs.MolFromSmarts("C")));
System.out.println("hss: " + RDKFuncs.hasSubstructMatch(mol,RDKFuncs.MolFromSmarts("C")));
RingInfo rI= mol.getRingInfo();
System.out.println("ri: " + rI.isAtomInRingOfSize(0,6) + " " + rI.isAtomInRingOfSize(0,5) );
}