RSS

Programmatic conversion of crystal structures into 3D printable files using Jmol

25 Nov

A new paper that came out of a collaboration initiated at an ACS Meeting, maybe three years ago, has finally gone online. My recollection is that at an ACS CINF reception I started chatting with Vincent Scalfani. At that time I was involved with ChemSpider and he bounced an idea about 3D printing of crystal structures. I reported that we were going to host the Crystal Structures on ChemSpider (here) and Vincent even presented on it at the ACS (here, with >2000 views). But as happened on a fairly regular basis a great idea never came to fruition and the data were not put onto ChemSpider, and I left to join the EPA over eighteen months ago.

But it was still great work, and when it was made clear that the data would not see light of day the original article, written 2 years ago give or take, was adjusted to simply communicate that the data were available on Figshare here (https://dx.doi.org/10.6084/m9.figshare.c.3302859.v6). The peer review process gave good feedback and pretty much said “Why aren’t they on a searchable database”? Well, we tried, but Bob Hanson, JMol-hero, got to work and produced this site in a few days! Bob is incredibly productive.

Well then the paper was accepted, all is good, the data are open and the world has access to tens of thousands of crystal structures ready for printing.

The paper is available here: “Programmatic conversion of crystal structures into 3D printable files using Jmol” at http://jcheminf.springeropen.com/articles/10.1186/s13321-016-0181-z

 

About tony

Founder of ChemZoo Inc., the host of ChemSpider (www.chemspider.com). ChemSpider is an open access online database of chemical structures and property transaction based services to enable chemists around the world to data mine chemistry databases. The Royal Society of Chemistry acquired ChemSpider in May 2009. Presently working as a consortium member of the OpenPHACTS IMI project (http://www.openphacts.org/). This focuses on how drug discovery can utilize semantic technologies to improve decision making and brings together 22 European team members to develop an infrastructure to link together public and private data for the drug discovery community. I am also involved with the PharmaSea FP7 project (http://www.pharma-sea.eu/) trying to identify new classes of marine natural products with potential pharmacological activity. I am also one of the hosts for three wikis for Science: ScientistsDB, SciMobileApps and SciDBs. Over the past decade I held many responsibilities including the direction of the development of scientific software applications for spectroscopy and general chemistry, directing marketing efforts, sales and business development collaborations for the company. Eight years experience of analytical laboratory leadership and management. Experienced in experimental techniques, implementation of new NMR technologies, walk-up facility management, research and development, manufacturing support and teaching. Ability to provide situation analysis, creative solutions and establish good working relationships. Prolific author with over a 150 peer-reviewed scientific publications, 3 patents and over 300 public presentations. Specialties Leadership in the domain of free access Chemistry, Product and project management, Organizational and Leadership development, Competitive analysis and Business Development, Entrepreneurial.
Leave a comment

Posted by on November 25, 2016 in ACS Meetings

 

Leave a Reply

 
%d bloggers like this: