User fc9fee678e
14-06-2010 16:28:17
I am trying to use ChemAxon libraries to read a chime string and then convert it to mol. Is there an easy way of doing that? So far I noticed that you can read a chime string and the object can verify that it is a format of chime but that is as far as it goes. I am using the latest versions of Marvin libs.
Here is sample of what I have used:
public static void main(String[] args) {
String chime = "CYAAFQwAMfwQB5HKGydsYJwBSyBRAa^iAEWVwVlmeBmEfiIn$KuGuTWrueIZEKvvAR2XmnZnbRQ7kTh^xCL9$2QGSpYpKImw6Kpa8CtSIoJMNjegFRVrDcM^zCAOhvZLnSPX^KAlNydy8$mDcd8MnT7VnIPF^6rD^9lNbd6rpQhXTURbi94k2BaEsokSVogXWOjoke$g1hDSnZfQbNFlOrQS3CHjTRLNXuKN0JtQ0iaslvAhl4z4SkI7QG7nq81sLKXRgTqqmdLVtGKhzMKVupqlRNmPCuecueZJzgqrkN6IFrvPrcvetdd5g1ui1kOJVLniG5X5kIRli1ldGdlROPst1oOd8hpi5wNFKZzKMKupNrSxckC3yX5wYr7HaTq3lUpqFWSlCh$772VX3232o0MVqsVtVHL7hGE37VRndKhRRt49pJnkyTEFjCQn96MSyK6SkJ9sfS7ORnCZSXX3tTrz3ESRbOXJjhLiurmO0Rym3iPT33PaeLcZqnxvH7InKeDjd9uOTJzaX^sADoWzyWmEgNm1gLd$7C1K1Qfb95JaxDXFYSQtZK4ZNymyji8RdCUtXPOHZCmMoUQrzQATW5cEdIOP^UPC0kwLAYx5Cy1FGJqemWircU9kNe5aMuIXI8tZYYd9VZ6MR2cjrVnFXFtpdYWgITLziZNuR4YoGXjFqrzAPnBY98alfeXOUJfOAeXzP^xHO9zxst7T";
ChimeRecognizer recognizer = new ChimeRecognizer("CHIME");
System.out.println("is chime: "+recognizer.canBeChime(chime));
try {
Molecule mol = MolImporter.importMol(chime);
System.out.println("count: "+mol.getAtomCount());
} catch (IOException ex) {
Logger.getLogger(Main.class.getName()).log(Level.SEVERE, null, ex);
}
}
When I run this code, I get the following exception:
chemaxon.formats.MolFormatException: Cannot create record reader for the "chime" format
at chemaxon.marvin.io.MRecordImporter.<init>(Unknown Source)
at chemaxon.formats.MolImporter.init(Unknown Source)
at chemaxon.formats.MolImporter.<init>(Unknown Source)
at chemaxon.formats.MolImporter.importMol(Unknown Source)
at chemaxon.formats.MolImporter.importMol(Unknown Source)
at chemaxon.Main.main(Main.java:32)
Any help is greatly appreciated!