pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity

add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

Browse Source
This commit is contained in:
Greg Landrum
2011-04-18 10:11:09 +00:00
parent 0d160c48f8
commit 37c342046a
11 changed files with 429 additions and 109 deletions
Download Patch File Download Diff File Expand all files Collapse all files

1
Code/JavaWrappers/Descriptors.i
View File

@@ -35,6 +35,7 @@
#include <GraphMol/Descriptors/MolDescriptors.h>
%}
%include <GraphMol/Descriptors/MolDescriptors.h>
%include <GraphMol/Descriptors/Lipinski.h>
%include <GraphMol/Descriptors/MolSurf.h>
%inline %{

13
Code/JavaWrappers/gmwrapper/src-test/org/RDKit/DescriptorTests.java
View File

@@ -217,6 +217,19 @@ public class DescriptorTests extends GraphMolTest {
assertEquals(v.get(7),6.607,0.001);
}
@Test public void testMW() {
ROMol m1;
m1 = RWMol.MolFromSmiles("C");
assertEquals(16.043,RDKFuncs.calcAMW(m1),0.001);
assertEquals(16.031,RDKFuncs.calcExactMW(m1),0.001);
}
@Test public void testMolFormula() {
ROMol m1;
m1 = RWMol.MolFromSmiles("C");
assertEquals("CH4",RDKFuncs.calcMolFormula(m1));
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.DescriptorTests");
}