I just bumped the CDK version in our code repo (from 1.5.13) and found that some of my tests are now failing. The issue is reading v3000 SDF files were properties are not set on the molecules. I attached the file that I've used in one of tests. Basic code for showing things are not working:
IteratingSDFReader iter = new IteratingSDFReader(new FileInputStream(file),
SilentChemObjectBuilder.getInstance());
while(iter.hasNext()){
System.out.println(iter.next().getProperties());
}
The output is simply an empty map. Or did I miss something here?
Also, I've found that the keys in properties are somehow 'cleaned' by
switching out space, dots, equal signs to lower case character? Any reason
behind this?
Best,
Staffan
MDLv3000.sdf
Description: Binary data
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