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The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics (Q27061829)

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scientific article from 2003

The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics

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English	The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics	scientific article from 2003	The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics

Statements

scholarly article

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The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics (English)

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information system

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cheminformatics

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Chemistry Development Kit

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open-source software

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1 reference

based on heuristic

inferred from title

Egon Willighagen

6

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Christoph Steinbeck

1

Max Planck Institute for Chemical Ecology

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3

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5

object named as

Edgar Luttmann

University of Paderborn

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author name string

Yongquan Han

2

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Oliver Horlacher

4

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publication date

11 February 2003

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language of work or name

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number of pages

8

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Journal of Chemical Information and Computer Sciences

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Papers from the Sixth International Conference on Chemical Structures, Noordwijkerhout, The Netherlands, June 2002

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43

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2

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493-500

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VChemLab: A Virtual Chemistry Laboratory. The Storage, Retrieval, and Display of Chemical Information Using Standard Internet Tools

5

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JChem: Java Applets and Modules Supporting Chemical Database Handling from Web Browsers

6

1 reference

https://pubmed.ncbi.nlm.nih.gov/12653513

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Java Classes for Managing Chemical Information and Solving Generalized Equilibrium Problems

7

1 reference

https://pubmed.ncbi.nlm.nih.gov/12653513

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species

8

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JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical Structures

11

extends the cited work

1 reference

nanopublication identifier

https://w3id.org/np/RA6Rxk1sSOSWxM7A6gW4SjJZRVt4fbY6nShPTAbQ8kce8

publication date

24 March 2024

24 March 2024

Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM

19

uses method in cited work

2 references

https://pubmed.ncbi.nlm.nih.gov/12653513

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

nanopublication identifier

https://w3id.org/np/RA6Rxk1sSOSWxM7A6gW4SjJZRVt4fbY6nShPTAbQ8kce8

publication date

24 March 2024

24 March 2024

SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry

22

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4901983

28 September 2017

Structure Diagram Generation

31

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Automatic generation of 3D-atomic coordinates for organic molecules

32

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Correlation of Heats of Isomerization, and Differences in Heats of Vaporization of Isomers, Among the Paraffin Hydrocarbons

33

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The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service

34

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SMILES. 2. Algorithm for generation of unique SMILES notation

45

uses method in cited work

1 reference

nanopublication identifier

https://w3id.org/np/RA6Rxk1sSOSWxM7A6gW4SjJZRVt4fbY6nShPTAbQ8kce8

publication date

24 March 2024

24 March 2024

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

44

uses method in cited work

1 reference

nanopublication identifier

https://w3id.org/np/RA6Rxk1sSOSWxM7A6gW4SjJZRVt4fbY6nShPTAbQ8kce8

publication date

24 March 2024

24 March 2024

Expectation ranges of 13C NMR chemical shifts

49

0 references

HOSE — a novel substructure code

48

uses method in cited work

1 reference

nanopublication identifier

https://w3id.org/np/RA6Rxk1sSOSWxM7A6gW4SjJZRVt4fbY6nShPTAbQ8kce8

publication date

24 March 2024

24 March 2024

Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles

42

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A New Algorithm for Exhaustive Ring Perception in a Molecular Graph

39

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Ring Perception Using Breadth-First Search

37

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Stochastic Generator of Chemical Structure. 2. Using Simulated Annealing To Search the Space of Constitutional Isomers

36

0 references

On Highly Discriminating Molecular Topological Index

35

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Processing CML conventions in Java

43

extends the cited work

0 references

Structural Determination of Paraffin Boiling Points

1 reference

https://pubmed.ncbi.nlm.nih.gov/12653513

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Formal Concept Analysis: Mathematical Foundations

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/CI025584Y

30 October 2021

Raman Spectra of Aqueous Solutions of Potassium Thiocyanate

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/CI025584Y

30 October 2021

Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational chemists

obtains support from

1 reference

CiteULike CiTO annotations

27 November 2022

Identifiers

10.1021/CI025584Y

1 reference

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

DBLP publication ID

journals/jcisd/SteinbeckHKHLW03

1 reference

DBLP Dataset 2021-01-02

28 January 2021

OpenCitations bibliographic resource ID

1 reference

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

PMC publication ID

1 reference

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

PubMed publication ID

1 reference

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

ResearchGate publication ID

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