Re: [ccp4bb] Alternatives to ChemDraw 3D

- Protein crystallography

Main steps:

- Protein purification
- Crystallisation

Special:

- Programs for crystallography
- X-ray detectors

Basic tutorials:

   - Chemistry
   - Protein
   - Peptide
   - Amino Acids

Xtal community:

- CCP4BB

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: coot and probe clash
From: Nathaniel Echols nathaniel {- dot -} echols {- at -} GMAIL {- dot -} COM
Date: 2010-02-08

Next message:
Subject: Re: coot and probe clash
From: "William G {- dot -} Scott" wgscott {- at -} CHEMISTRY {- dot -} UCSC {- dot -} EDU
Date: 2010-02-08

Subject: Re: Alternatives to ChemDraw 3D
From: Martin Stoermer m {- dot -} stoermer {- at -} IMB {- dot -} UQ {- dot -} EDU {- dot -} AU
Date: 2010-02-08

This may be somewhat convoluted but for this exact purpose try ZINC.
For other drawing things then yes use one of the other packages

http://zinc.docking.org/

Draw the molecule using the widget, save the smiles file and let their
server make the 3D version for you, properly protonated etc. And you
get things like logP, and other descriptors as well.

true you get it as .mol2.gz or .sdf.gz but babel is your friend

-Martin

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: coot and probe clash
From: Nathaniel Echols nathaniel {- dot -} echols {- at -} GMAIL {- dot -} COM
Date: 2010-02-08

Next message:
Subject: Re: coot and probe clash
From: "William G {- dot -} Scott" wgscott {- at -} CHEMISTRY {- dot -} UCSC {- dot -} EDU
Date: 2010-02-08