Welcome to www.InChI.info, website dedicated to the International Chemical Identifier aka InChI. On this page you can find information about this new chemical identifier, links to various InChI enabled software and online tool for conversion from and to InChI.
InChI was developed in cooperation of IUPAC and NIST and is the newest way of describing chemical structures in text. It is continuously gaining popularity in the chemical informatics community as it has several very interesting features. These are more thoroughly reviewed on the following pages: overview of InChI features and comparison of InChI to other formats.
In 2007 InChI got a smaller brother, InChIKey. This InChI derived format is described in more detail here and is also discussed in the comparison of InChI to other formats.
The whole www.inchi.info site is under constant development and should be considered "beta". Please do not hesitate to report any errors, old or missing information or suggestions to the authors of this site. The contact info is here.
I started my personal blog to share random news and ideas related to InChI, BKChem, OASA, cheminformatics, etc.
The InChI.info converter how uses both standard InChI and InChIKey.
Because the InChIKey no longer contains a checksum character and it is not yet clear how non-standard InChIKey will look, the InChIKey checker and InChIKey generator has been discontinued (you can generate InChIKey from InChI using the converter.
The InChI team has released a new version of the InChI software - 1.02 final. It introduces a long awaited "standard InChI" - InChI created with a standard set of options, without the possibility of adjustments to include/exclude particular type of information in the format. This should lead to better interoperability of InChI based systems.
Together with standard InChI, standard InChIKey was also introduced. It is slightly different from the previous incarnation of InChIKey - it has 27 rather than 25 characters and uses a different encoding of "metadata" (last few characters). There is no checkum character, but rather the version of InChIKey and its standard/non-standard property are clearly indicated.
You can read more about the new InChI and InChIKey in the above linked release notes.
The OASA library which is responsible for the functionality of the converter was updated. The new version produces much nicer pictures and is also capable of partially handling double bond stereochemistry in SMILES and atom coordinate generation.
A new page on InChIKey was added. It contains some basic information as well as comparison of InChI and InChIKey. InChIKey was also added to the comparison of InChI to other formats.
There is a new InChI related format available - the InChIKey. It was released as part of the beta version of InChI 1.02. It is a fixed length identifier based on hash of a corresponding InChI string. It has several advantages over InChI for online publication, but unlike InChI is not readable.
As part of our effort to bring InChI to the masses, we have prepared two new online services - InChIKey checker that validates an InChIKey using its internal error detection mechanism and InChI to InChIKey converter that generates InChIKey from InChI strings.
We will bring more info about InChIKey and our services in the next few days.
I have added a valuable feature to the converter - automatic naming of the submitted compounds. To find out more about this feature and its implementation, read this article.
Most important InChI news in the last few months was certainly the release of version 1.01 of the official InChI software. This release brings the possibility of conversion of InChI back to other chemical formats (without atomic coordinates).
On www.InChI.info I have updated the software page to include the CACTVS toolkit.
Because I did not have much time for www.InChI.info in the last few weeks, I would at least like to summarize what is recently happening in the InChI world and on www.InChI.info.
There is an active discussion going on on the inchi-discuss mailing list about possible ways to ensure integrity of InChI strings when transported through media like e-mail or wiki pages. This is certainly a problem for larger molecules, because the InChI string can easily span over several lines and certain programs break the string by inserting end-of-line characters into it.
I have updated the converter slightly to take care of some specific cases where it failed. I have also updated the section InChI software with two new additions - OpenBabel and PubChem Server Side Editor.
.After more than a month of work, www.InChI.info has reached the state where I consider it ready.
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