The Chemical Structure Association (CSA) Trust is an internationally recognized organization established to promote the critical importance of chemical information to advances in chemical research. In support of its charter, the Trust has created a unique Grant Program and is now inviting the submission of grant applications for 2016. Purpose of the Grants: The Grant […]
Cryptography & Chemical Structure Search
Encryption of chemical information has not been a very common topic in cheminformatics. There was an ACS symposium in 2005 (summary) that had a number of presentations on the topic of “safe exchange” of chemical information – i.e., exchanging information on chemical structures without sharing the structures themselves. The common thread running through many presentations was to […]
Elemental Words
Last night, my colleague Matthew Hall tweeted Is there a app/site dictionary of all words possible with element symbols? #RealTimeChem — Matthew Hall (@cispt2) January 3, 2016 With the recent news of the 7th row of the periodic table being filled I figured this would be a good time to follow up on Matthews request […]
Maximally Bridging Rings (or, Doing What the Authors Should’ve Done)
Recently I came across a paper from Marth et al that described a method based on network analysis to support retrosynthetic planning, particularly for complex natural products. I’m no synthetic chemist so I can’t comment on the relevance or importance of the targets or the significance of the proposed approach to planning a synthetic route. […]
Cleaning up a WAR in a SBT Build
Recently some of our software projects have beging using SBT to build them using Build.scala (rather than build.sbt). One of the challenges (apart from learning Scala to build a Java project!) was removing some unneeded JAR files from a WAR build. I use xsbt-web-plugin to provide support for WAR packaging. It turns out that the […]