sybylAtomTypeCMLtest.js

//Create same mol in 2 representations
sam1=cdk.fromSMILES("CN(C)CCC1=CNC2=C1C=C(C=C2)CC1NC(=O)OC1");
sam2=cdk.fromSMILES("CN(C)CCC1=CNc2c1cc(cc2)CC1NC(=O)OC1");

js.print("\n==========\n==========\n")
//Print out sybyl atom types (works fine)
js.print("\n\nPerceive sybyl atom types on molecules directly:\n");
syb1=cdx.perceiveSybylAtomTypes(sam1)
js.print(syb1);
js.print("\n==========\n")
syb2=cdx.perceiveSybylAtomTypes(sam2)
js.print(syb2);

//Save to CML
cdk.saveCML(sam1,"Virtual/sam1.cml");
cdk.saveCML(sam2,"Virtual/sam2.cml");

//Load from CML
sam1cml=cdk.loadMolecule("Virtual/sam1.cml");
sam2cml=cdk.loadMolecule("Virtual/sam2.cml");

//Prin sybyl atom types (now not identical anymore)
js.print("\n\nPerceive sybyl atom types on molecules after saving/loading cml:\n");
syb1=cdx.perceiveSybylAtomTypes(sam1cml)
js.print(syb1);
js.print("\n==========\n")
syb2=cdx.perceiveSybylAtomTypes(sam2cml)
js.print(syb2);
js.print("\n==========\n==========\n")