Re: [Rdkit-discuss] Getting the list of descriptors

2011-03-31 Thread Greg Landrum
> On 31 March 2011 18:28, Noel O'Boyle wrote: >> Hi Greg, >> >> With the deprecation of the AvailDescriptors module, it seems that the >> only way to get the list of descriptors is: >>   len(Descriptors._descList) >> >> I don't like accessing hidden attributes; is there some better way to do >> t

Re: [Rdkit-discuss] Getting the list of descriptors

2011-03-31 Thread Noel O'Boyle
I notice that _descList is missing at least the molecular formula and molecular weight. What I'm really looking for is a replacement for descDict in the original AvailDescriptors module. - Noel On 31 March 2011 18:28, Noel O'Boyle wrote: > Hi Greg, > > With the deprecation of the AvailDescriptor

[Rdkit-discuss] Getting the list of descriptors

2011-03-31 Thread Noel O'Boyle
Hi Greg, With the deprecation of the AvailDescriptors module, it seems that the only way to get the list of descriptors is: len(Descriptors._descList) I don't like accessing hidden attributes; is there some better way to do this? - Noel ---

Re: [Rdkit-discuss] Problems importing rdkit on Windows

2011-03-31 Thread Greg Landrum
On Thu, Mar 31, 2011 at 3:01 PM, Greg Landrum wrote: > On Thu, Mar 31, 2011 at 2:28 PM, Noel O'Boyle wrote: >> On 31 March 2011 13:13, Noel O'Boyle wrote: >>> >>> It looks like it is numpy (I have an old one, numpy 1.3.0, installed). >>> I'm about to update it, and retry. >> >> Success! It works

Re: [Rdkit-discuss] Problems importing rdkit on Windows

2011-03-31 Thread Greg Landrum
On Thu, Mar 31, 2011 at 2:28 PM, Noel O'Boyle wrote: > On 31 March 2011 13:13, Noel O'Boyle wrote: >> >> It looks like it is numpy (I have an old one, numpy 1.3.0, installed). >> I'm about to update it, and retry. > > Success! It works fine with numpy 1.5.1rc1. I didn't test the newer numpys. >

Re: [Rdkit-discuss] Problems importing rdkit on Windows

2011-03-31 Thread Noel O'Boyle
On 31 March 2011 13:13, Noel O'Boyle wrote: > On 31 March 2011 12:45, Greg Landrum wrote: >> On Thu, Mar 31, 2011 at 8:51 AM, James Davidson >> wrote: >>> >>> >>> It then ocurred to me that it could have been an incompatibility with an >>> earlier Numpy version(?)  Would this be involved at the

Re: [Rdkit-discuss] Problems importing rdkit on Windows

2011-03-31 Thread Noel O'Boyle
On 31 March 2011 12:45, Greg Landrum wrote: > On Thu, Mar 31, 2011 at 8:51 AM, James Davidson > wrote: >> >> >> It then ocurred to me that it could have been an incompatibility with an >> earlier Numpy version(?)  Would this be involved at the point of import? >> The version I reinstalled was 1.

Re: [Rdkit-discuss] Problems importing rdkit on Windows

2011-03-31 Thread Greg Landrum
On Thu, Mar 31, 2011 at 8:51 AM, James Davidson wrote: > > > It then ocurred to me that it could have been an incompatibility with an > earlier Numpy version(?)  Would this be involved at the point of import? > The version I reinstalled was 1.5.1rc1. > > Probably not going to be of help to you, bu

[Rdkit-discuss] Problems importing rdkit on Windows

2011-03-31 Thread James Davidson
Hi Noel, Recently I had issues with RDKit_2010_12_1 py2.6 binary on two machines running XP (not 7). I was getting a crash each time I tried to "from rdkit import Chem". After a fair bit of messing around, my rather heavy-handed 'mend' was to delete the Python26 directory and reinstall Python a