[Rdkit-discuss] molecule not draw well

Just a FYI The following molecule: Cc1ccc(C[NH+]2C32CC(NC(=S)Nc2c2C)C3)cc1 looks broken when drawn with 2014.09.1 (attached). Thanks, - Jean-Paul Ebejer Early Stage Researcher -- Dive into the World of Parallel

Re: [Rdkit-discuss] Modified Mol objects with concurrent.futures

Hi Michael, The problem occurs because child processes return their results using pickle, and the ordinary rdkit molecule object when is being pickled it looses information. A solution that I use is to convert the molecule objects to PropertyMol objects, which retain their properties. Best,

[Rdkit-discuss] Modified Mol objects with concurrent.futures

Hi all, I am currently trying to parallelize part of a script using RDKIT and concurrent.futures. The function that is executed in parallel returns processed molecules as RDKIT Mol objects. Without parallelization everything is fine and the Mol objects keep all the properties that they had

Re: [Rdkit-discuss] Modified Mol objects with concurrent.futures

Hi Christos, thanks for pointing out the pickle issue and the solution using PropertyMol. After reading the documentation this should definitely solve the problem. Best, Michael Michael Reutlinger, PhD Scientist, Molecular Design and Chemical Biology Roche Pharma Research and Early Development

Re: [Rdkit-discuss] Replacing H's with F's

Thanks Peter and Greg! I had a three atom query to restrict were I was putting F's, otherwise I would have done as Peter had suggested. Granted my path to flush out the duplicates by pushing this out into Java (using the RDKit Swig bindings) was way more involved than this! Thanks for the