Comments for CML blog http://www.xml-cml.org/blog The official CML blog Fri, 02 Mar 2012 19:05:10 +0000 hourly 1 http://wordpress.org/?v=3.4.1 Comment on Origins of CML by Dmitry http://www.xml-cml.org/blog/?p=24#comment-36 Dmitry Fri, 02 Mar 2012 19:05:10 +0000 http://www.xml-cml.org/blog/?p=24#comment-36 Hello! I try to use chemical formulas in Docbook technology. I've found but I couldn't find any relevant information. Is it poosible to use ChemML in Docbook? Hello!
I try to use chemical formulas in Docbook technology.
I’ve found but I couldn’t find any relevant information.
Is it poosible to use ChemML in Docbook?

]]> Comment on Origins of CML by ralf http://www.xml-cml.org/blog/?p=24#comment-34 ralf Thu, 01 Mar 2012 17:57:06 +0000 http://www.xml-cml.org/blog/?p=24#comment-34 I hope this is not too much off topic: I look for a recompiled file (probably xml) or open database connection to access all the standard properties (radius, typical charge, ionization energy, ...) from the elements and small molecules (CO2, H2O, ... ) as input for a little program. Does anyone know where to get something like this? If not, would you compile such a file with me? cheers, Ralf I hope this is not too much off topic:
I look for a recompiled file (probably xml) or open database connection to access all the standard properties (radius, typical charge, ionization energy, …) from the elements and small molecules (CO2, H2O, … ) as input for a little program. Does anyone know where to get something like this? If not, would you compile such a file with me? cheers, Ralf

]]> Comment on Origins of CML by Dmitry http://www.xml-cml.org/blog/?p=24#comment-32 Dmitry Tue, 31 May 2011 19:26:52 +0000 http://www.xml-cml.org/blog/?p=24#comment-32 Have a look at <a href="http://openbabel.org/wiki/CML" rel="nofollow">OpenBabel</a>. Have a look at OpenBabel.

]]> Comment on Origins of CML by Max Bachrach http://www.xml-cml.org/blog/?p=24#comment-11 Max Bachrach Wed, 19 Jan 2011 22:24:27 +0000 http://www.xml-cml.org/blog/?p=24#comment-11 I found the link to this blog on sourceforge, which provides your code and schemas for working with CML. The code is in Java: do C or C++ equivalents exist? I found the link to this blog on sourceforge, which provides your code and schemas for working with CML. The code is in Java: do C or C++ equivalents exist?

]]> Comment on Origins of CML by Henry Rzepa http://www.xml-cml.org/blog/?p=24#comment-6 Henry Rzepa Sun, 16 Jan 2011 09:42:20 +0000 http://www.xml-cml.org/blog/?p=24#comment-6 I might add a little information on how Peter and I met. Probably around 1992-1993, the student chemical society at Imperial College invited Peter to give a talk. He chose the topic of crystallography, but in characteristic fashion, delivered a scintillating talk covering, well probably almost all of chemistry! I chatted to him after his talk, and one of us must have mentioned the Internet. The topic might have been Gophers (anyone remember them?) and what their potential was. This, in both our memories, is now immortalised by our next meeting, in the Black Horse pub in Greenford. I might add a little information on how Peter and I met. Probably around 1992-1993, the student chemical society at Imperial College invited Peter to give a talk. He chose the topic of crystallography, but in characteristic fashion, delivered a scintillating talk covering, well probably almost all of chemistry! I chatted to him after his talk, and one of us must have mentioned the Internet. The topic might have been Gophers (anyone remember them?) and what their potential was. This, in both our memories, is now immortalised by our next meeting, in the Black Horse pub in Greenford.

]]> Comment on Origins of CML by Henry Rzepa http://www.xml-cml.org/blog/?p=24#comment-5 Henry Rzepa Sun, 16 Jan 2011 09:37:34 +0000 http://www.xml-cml.org/blog/?p=24#comment-5 Checking through some ancient files on our web server, I discovered that we first went public with CML on <b>21 August, 1995</b>, in the form of an <a href="http://www.ch.ic.ac.uk/rzepa/cml/" rel="nofollow">ACS poster</a>. I notice that it introduced the concept of what is now referred to as <i>data round tripping</i>. The idea was to formalise and normalise both the input and output of a computer program so that the latter could reliably serve as an input. I was in Chicago at the time, and Peter was back in the UK, at a terminal, waiting for comments from the audience to come flooding in! In fact, when we got to the Hotel room that the ACS session occurred in, we discovered no trace of any Internet connection (anywhere) and could not communicate. Peter sat in an unrequited silence throughout the entire presentation! Checking through some ancient files on our web server, I discovered that we first went public with CML on 21 August, 1995, in the form of an ACS poster. I notice that it introduced the concept of what is now referred to as data round tripping. The idea was to formalise and normalise both the input and output of a computer program so that the latter could reliably serve as an input.

I was in Chicago at the time, and Peter was back in the UK, at a terminal, waiting for comments from the audience to come flooding in! In fact, when we got to the Hotel room that the ACS session occurred in, we discovered no trace of any Internet connection (anywhere) and could not communicate. Peter sat in an unrequited silence throughout the entire presentation!

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