Re: [Cdk-user] MDLV3000Reader

[<kev...@sy...>]

BTW I am using cdk-1.4.8.  Have also tried the Iterating MDL Reader.  This also fails for V3000 files but works for V2000 files.  However, if I use cdk-1.4.2 then the iterating reader works fine for both V3000 and v2000 files (whereas MDLV3000Reader still fails when applied as below)

From: kev...@sy... [mailto:kev...@sy...]
Sent: 26 April 2012 11:12
To: cdk...@li...
Subject: [Cdk-user] MDLV3000Reader

Hi

I am having problems getting the V3000 SDF reader to work.  Code such as:

        MDLV2000Reader mfReader = new MDLV2000Reader(new FileReader(new File(filename)));
        ChemFile chemFile = (ChemFile)mfReader.read((ChemObject)new ChemFile());
        mfReader.close();
        List<IAtomContainer> containersList = ChemFileManipulator.getAllAtomContainers(chemFile);

works fine with V2000 files but, if I substitute the MDLV3000Reader and try to open a V3000 sdf file
(several tried from multiple sources), the ChemFile is always Null.

What have I done wrong please?

Best wishes

Kevin

Syngenta Limited, Registered in England No 2710846
Registered Office : Syngenta Limited, European Regional Centre, Priestley Road, Surrey Research Park, Guildford, Surrey, GU2 7YH, United Kingdom


________________________________
This message may contain confidential information. If you are not the designated recipient, please notify the sender immediately, and delete the original and any copies. Any use of the message by you is prohibited.

Syngenta Limited, Registered in England No 2710846
Registered Office : Syngenta Limited, European Regional Centre, Priestley Road, Surrey Research Park, Guildford, Surrey, GU2 7YH, United Kingdom



This message may contain confidential information. If you are not the designated recipient, please notify the sender immediately, and delete the original and any copies. Any use of the message by you is prohibited.