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merge pull request #211

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Greg Landrum
2014-02-12 04:13:44 +01:00
parent 75be63fd6b 40d4295a38
commit 93e2ef98b2
10 changed files with 37 additions and 0 deletions
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4
Code/JavaWrappers/Lipinski.java
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@@ -52,6 +52,7 @@ public class Lipinski {
// from the graph). So the bond in [2H]C([2H])([2H])C([2H])([2H])[2H] *is* considered
// rotatable.
static ROMol RotatableBondSmarts = RWMol.MolFromSmarts("[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]");
static ROMol StrictRotatableBondSmarts = RWMol.MolFromSmarts("[!$(*#*)&!D1&!$(C(F)(F)F)&!$(C(Cl)(Cl)Cl)&!$(C(Br)(Br)Br)&!$(C([CH3])([CH3])[CH3])&!$([CD3](=[N,O,S])-!@[#7,O,S!D1])&!$([#7,O,S!D1]-!@[CD3]=[N,O,S])&!$([CD3](=[N+])-!@[#7!D1])&!$([#7!D1]-!@[CD3]=[N+])]-!@[!$(*#*)&!D1&!$(C(F)(F)F)&!$(C(Cl)(Cl)Cl)&!$(C(Br)(Br)Br)&!$(C([CH3])([CH3])[CH3])]");
static ROMol NHOHSmarts = RWMol.MolFromSmarts("[#8H1,#7H1,#7H2,#7H3]");
static ROMol NOCountSmarts = RWMol.MolFromSmarts("[#7,#8]");
@@ -71,6 +72,9 @@ public class Lipinski {
public static int getRotatableBondCount(ROMol mol) {
return getMatchCount(mol, RotatableBondSmarts);
}
public static int getStrictRotatableBondCount(ROMol mol) {
return getMatchCount(mol, StrictRotatableBondSmarts);
}
public static int getNHOHCount(ROMol mol) {
return getMatchCount(mol, NHOHSmarts);
}