Dataset Information

InChI version 1.06: now more than 99.99% reliable.

ABSTRACT: The software for the IUPAC Chemical Identifier, InChI, is extraordinarily reliable. It has been tested on large databases around the world, and has proved itself to be an essential tool in the handling and integration of large chemical databases. InChI version 1.05 was released in January 2017 and version 1.06 in December 2020. In this paper, we report on the current state of the InChI Software, the details of the improvements in the v1.06 release, and the results of a test of the InChI run on PubChem, a database of more than a hundred million molecules. The upgrade introduces significant new features, including support for pseudo-element atoms and an improved description of polymers. We expect that few, if any, applications using the standard InChI will need to change as a result of the changes in version 1.06. Numerical instability was discovered for 0.002% of this database, and a small number of other molecules were discovered for which the algorithm did not run smoothly. On the basis of PubChem data, we can demonstrate that InChI version 1.05 was 99.996% accurate, and InChI version 1.06 represents a step closer to perfection. Finally, we look forward to future releases and extensions for the InChI Chemical identifier.

SUBMITTER: Goodman JM

PROVIDER: S-EPMC8147039 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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InChI version 1.06: now more than 99.99% reliable.

Goodman Jonathan M JM Pletnev Igor I Thiessen Paul P Bolton Evan E Heller Stephen R SR

Journal of cheminformatics 20210524 1

The software for the IUPAC Chemical Identifier, InChI, is extraordinarily reliable. It has been tested on large databases around the world, and has proved itself to be an essential tool in the handling and integration of large chemical databases. InChI version 1.05 was released in January 2017 and version 1.06 in December 2020. In this paper, we report on the current state of the InChI Software, the details of the improvements in the v1.06 release, and the results of a test of the InChI run on P ...[more]

PMID: 34030732

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Project description:BackgroundThe Hopkins Symptom Checklist in 25 items (HSCL-25) helps to assess anxiety and depression in Primary Care. Anxiety and depression show considerable overlap in primary care. This self-administrated questionnaire is valid, reliable and ergonomic in the original US version. We have translated it into French. The aim of this study was to estimate the test characteristics of the HSCL-25, in its French version (F-HSCL-25), by comparing it to the Present State Examination-9 French version (F-PSE-9) and by determining its internal validity and dimensions.MethodOutpatients from three French General Practice settings (rural, semi-rural and urban) were recruited: approximately 20,000 outpatients among 17 GPs. Two groups were formed: F-HSCL-25 ≥1.75 and F-HSCL-25 <1.75. A validated cut-off score of > 1.75 was considered to indicate a clinically relevant level of symptoms of depression and anxiety. In order to obtain two balanced groups, a different method of randomization was chosen for each group. The F-PSE-9 was randomly administered to 1 in 2 patients in the F-HSCL-25 ≥1.75 group, and to 1 in 16 in the (much larger) F-HSCL-25 <1.75 group. The diagnostic performance was assessed and the test results obtained from both groups were compared with their F-PSE-9 results.ResultsOf the 1126 patients who completed the F-HCL-25, 886 joined the F-HSCL-25 <1.75 group and 240 the F-HSCL-25 ≥1.75 group. The overall prevalence of depression, using the F-HSCL-25, was 21% in these medical practices. The diagnostic performance of the F-HSCL-25 versus the F-PSE-9, the external criteria were as follows: Positive Predictive Value (PPV) 69.8%, Negative Predictive Value (NPV) 87%; Sensitivity 59.1%, and Specificity 91.4%. The Principal Component Analysis showed that F-HSCL-25 is a one-dimensional tool (anxiety and depression dimensions combined) with a Cronbach Alpha of 0.93.ConclusionThe F-HSCL-25 is an appropriate diagnostic tool for anxiety and depression in primary care in France due to its high specificity and high NPV. The HSCL-25 scale has a high eigenvalue. This pilot study will be extended throughout Europe; however, preliminary evidence suggests that the HSCL-25 is a reliable and suitable diagnostic tool for primary care.

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InChI version 1.06: now more than 99.99% reliable.

Publications

InChI version 1.06: now more than 99.99% reliable.

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