scholarly journals InChI version 1.06: now more than 99.99% reliable

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Jonathan M. Goodman ◽  
Igor Pletnev ◽  
Paul Thiessen ◽  
Evan Bolton ◽  
Stephen R. Heller
Keyword(s):  
Chemical Databases ◽  
Numerical Instability ◽  
Current State ◽  
Chemical Identifier ◽  
Essential Tool ◽  
Large Databases ◽  
The World

AbstractThe 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.

scholarly journals InChI Version 1.06: Now More Than 99.99 % Reliable

2021 ◽  
Author(s):  
Evan Bolton ◽  
Jonathan M Goodman ◽  
Stephen R Heller ◽  
Igor Pletnev ◽  
Paul Thiessen
Keyword(s):  
Chemical Databases ◽  
Numerical Instability ◽  
Current State ◽  
Chemical Identifier ◽  
Essential Tool ◽  
Large Databases ◽  
The World

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 v. 1.06 in December 2020. In this paper, we report on the current state of InChI Software, the details of the improvements in the v.1.06 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.

DEVELOPMENT OF THE WORLD MARKET OF SERVICES IN TURBULENCE CONDITIONS AND CHANGES

2017 ◽  
Author(s):  
Larysa Nosach ◽  
◽  
Victoria Morgun ◽  
Keyword(s):  
Economic Development ◽  
International Trade ◽  
Service Sector ◽  
World Market ◽  
Global Dimension ◽  
Trade In Services ◽  
Current State ◽  
The World

The author's research of the current state and features of the development of the world market for services in conditions of turbulence of world processes was carried; the world leaders of the service sector in the global dimension and leaders of the most dynamic articles of service categories were identified; the share of world exports of services by countries by the level of their economic development was justified; weaknesses in the assessment of indicators of international trade in services were identified; the research is based on UNCTAD statistics.

Current State and Trends of Export and Import of Fruits and Vegetables in the World

2019 ◽  
pp. 56-63
Author(s):  
Yu.I. Agirbov ◽  
◽  
R.R. Mukhametzyanov ◽  
D.V. Storozhev ◽  
◽  
...  
Keyword(s):  
Fruits And Vegetables ◽  
Current State ◽  
The World

The Indian University in a Comparative Perspective

2018 ◽  
Author(s):  
N.R. Madhava Menon
Keyword(s):  
Higher Education ◽  
Competitive Advantage ◽  
Higher Education Institutions ◽  
Knowledge Society ◽  
Comparative Perspective ◽  
Policy Changes ◽  
University System ◽  
Current State ◽  
The World ◽  
The University

The purpose of looking at Indian universities in a comparative perspective is obviously to locate it among higher education institutions across the world and to identify its strengths and weaknesses in the advancement of learning and research. In doing so, one can discern the directions for reform in order to put the university system in a competitive advantage for an emerging knowledge society. This chapter looks at the current state of universities in India and highlights the initiatives under way for change and proposes required policy changes.

scholarly journals Founding Editorial – Forensics and TheScientificWorld

2001 ◽  
Vol 1 ◽  
pp. 605-608
Author(s):  
Walter Rowe
Keyword(s):  
Forensic Science ◽  
Forensic Toxicology ◽  
Forensic Odontology ◽  
Eyewitness Testimony ◽  
Scientific Application ◽  
Forensic Biology ◽  
Current State ◽  
Tool Mark ◽  
The World ◽  
Forensic Engineering

At the beginning of a new millennium it seems a good idea to stop for a moment and take stock of the current state of forensic science. As a field of scientific research and scientific application, forensic science is a little more than a century old. Forensic science may be said to have begun in 1887 with the simultaneous publication of A. Conan Doyle’s A Study in Scarlet and Hans Gross’s Handbuch für Untersuchungsrichter. Conan Doyle’s novel introduced to the world the character of Sherlock Holmes, whose literary career would popularize the use of physical evidence in criminal investigations. Gross’s manual for examining magistrates suggests ways in which the expertise of chemists, biologists, geologists, and other natural scientists could contribute to investigations. Gross’s book was translated into a number of languages and went through various updated editions during the course of the century. The intervening century saw the development and application of fingerprinting, firearm and tool mark identification, forensic chemistry, forensic biology, forensic toxicology, forensic odontology, forensic pathology, and forensic engineering. Increasingly, the judicial systems of the industrial nations of the world have come to rely upon the expertise of scientists in a variety of disciplines. In most advanced countries, virtually all criminal prosecutions now involve the presentation of scientific testimony. This has had the beneficial effect of diminishing the reliance of courts on eyewitness testimony and defendant confessions.

scholarly journals Analysis of Educational Data in the Current State of University Learning for the Transition to a Hybrid Education Model

2021 ◽  
Vol 11 (5) ◽  
pp. 2068
Author(s):  
William Villegas-Ch. ◽  
Xavier Palacios-Pacheco ◽  
Milton Roman-Cañizares ◽  
Sergio Luján-Mora
Keyword(s):  
Online Education ◽  
Educational Model ◽  
Hybrid Education ◽  
Face To Face ◽  
Current State ◽  
Use Of Technology ◽  
Technological Advances ◽  
The World ◽  
The Face ◽  
Education Model

Currently, the 2019 Coronavirus Disease pandemic has caused serious damage to health throughout the world. Its contagious capacity has forced the governments of the world to decree isolation and quarantine to try to control the pandemic. The consequences that it leaves in all sectors of society have been disastrous. However, technological advances have allowed people to continue their different activities to some extent while maintaining isolation. Universities have great penetration in the use of technology, but they have also been severely affected. To give continuity to education, universities have been forced to move to an educational model based on synchronous encounters, but they have maintained the methodology of a face-to-face educational model, what has caused several problems in the learning of students. This work proposes the transition to a hybrid educational model, provided that this transition is supported by data analysis to identify the new needs of students. The knowledge obtained is contrasted with the performance presented by the students in the face-to-face modality and the necessary parameters for the transition to this modality are clearly established. In addition, the guidelines and methodology of online education are considered in order to take advantage of the best of both modalities and guarantee learning.

Public Facilities Design in Sustainable Ways for Reconstruction Work of Yushu Area

2014 ◽  
Vol 672-674 ◽  
pp. 2195-2210
Author(s):  
Ang Li ◽  
Shu Bin Kan ◽  
Xin Zhang ◽  
Xin Yu Song ◽  
Shi Long Zhang
Keyword(s):  
Design Theory ◽  
Physical Models ◽  
Overall Design ◽  
Public Facilities ◽  
Local Characteristics ◽  
Current State ◽  
Environmental Friendly ◽  
The World ◽  
Facilities Design ◽  
Pros And Cons

The region of Yushu has fragile natural environment. In 2010, it suffered severe damages caused by earthquakes. This paper subject, on the basis of status research of natural and cultural environment in Yushu area and urban public facilities across the world, is aiming at a design attempt of public facilities suitable for Yushu area under the guidance of sustainable-development design theory. After constructing computer models, we made physical models to further test the reliability of our scheme. The overall design acts according to circumstances, and makes it environmental friendly, developmental sustainable, economical, aesthetic, practical and reliable. We also added to our design some local characteristics to make it better integrate into the local natural environmental features so that it could be widely used. In the end, we summarized the pros and cons of the scheme through theoretical analysis of our design process, despite that, in June 2014, we had an on-the-spot investigation in Yushu, and according to its current state of development, we made outlooks of our further scheme practice.

The current state of the question of the "reaction" of fluids of the human body

2021 ◽  
Vol 20 (4) ◽  
pp. 411-420
Author(s):  
L. B. Wagner
Keyword(s):  
Human Body ◽  
Current State ◽  
Physico Chemical ◽  
The World ◽  
Diagnostics And Therapy

The question of the "reaction" of the fluids of the human body is not entirely new, but only in the last few years, mainly during the war years, it has attracted the general attention of biologists, physiologists and doctors around the world. Only now are more or less broad prospects emerging, which the development of this question promises for physiology, diagnostics, and therapy. Therefore, I ask the reader to arm yourself with patience in order to overcome the preliminary physico-chemical part of this review.

PROSPECTS FOR APPLYING A NEW APPROACH TO INCREASING FARMERS ' ACCESS TO CREDIT RESOURCES (USING THE EXAMPLE OF AZERBAIJAN)

2021 ◽  
Vol 2 (8) ◽  
pp. 4-12
Author(s):  
А. А. DADASHOV ◽  
Keyword(s):  
Agricultural Sector ◽  
Data Monitoring ◽  
New Approach ◽  
Information Base ◽  
Access To Credit ◽  
Current State ◽  
Research Institutes ◽  
Imple Mentation ◽  
The World ◽  
The Republic

The article analyzes the current situation with the access of farms to credit resources in the country and the world, a new approach to facilitating farmers ' access to credit resources is proposed. Surveys within the framework of the farm data monitoring system on the information base of the Center for Agrarian Research under the Ministry of Agriculture of the Republic of Azerbaijan revealed the current state of access of agricul-tural producers to financial and credit resources. The new approach addresses issues related to the imple-mentation of intermediary and guarantee functions by research institutes of the agricultural sector. The posi-tive influence of the latter on creditworthiness is shown due to the mediation between the bank and the farmer.

What We (Still) Need to Learn: Stuart Hall and the Struggle Against Racism

2020 ◽  
Vol 102 (102) ◽  
pp. 78-91
Author(s):  
Gilbert B. Rodman
Keyword(s):  
Critical Analysis ◽  
Current State ◽  
The Us ◽  
The World ◽  
Stuart Hall ◽  
As If

Forty years ago, in his seminal essay, 'The Whites of Their Eyes', Stuart Hall admonished the left for its – our – collective failure in figuring out how to fight back against racism effectively. Sadly, his criticism is no less valid today than it was then, and we still have a lot to learn about how to defeat racism once and for all. We've known for more than a century that this thing we call 'race' isn't a scientifically valid phenomenon – and yet it continues to function perfectly well in the world as if it is one anyway. As Hall noted in a 2011 interview, the mere act of unmasking essentialisms and deconstructing binaries doesn't stop them from 'roaring away' in the world, completely undisturbed by our analytic prowess. This essay takes stock of the current state of anti-racist struggles (at least in the US) and offers a critical analysis of how and why our current efforts to combat racism continue to be so ineffective.

Sign in / Sign up

Export Citation Format

Share Document