AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

We present the open-source AiZynthFinder software that can be readily used in retrosynthetic planning. The algorithm is based on a Monte Carlo tree search that recursively breaks down a molecule to purchasable precursors. The tree search is guided by an artificial neural network policy that suggests possible precursors by utilizing a library of known reaction templates. The software is fast and can typically find a solution in less than 10 seconds and perform a complete search in less than 1 minute. Moreover, the writing of the code was guided by a range of software engineering principles such as automatic testing, system design and continuous integration leading to robust software. The object-oriented design makes the software very flexible and can straightforwardly be extended to support a range of new features. Finally, the software is clearly documented and should be easy to get started with. The software is available at http://www.github.com/MolecularAI/aizynthfinder.

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AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning

Journal of Cheminformatics ◽

10.1186/s13321-020-00472-1 ◽

2020 ◽

Vol 12 (1) ◽

Cited By ~ 2

Author(s):

Samuel Genheden ◽

Amol Thakkar ◽

Veronika Chadimová ◽

Jean-Louis Reymond ◽

Ola Engkvist ◽

...

Keyword(s):

Neural Network ◽

Artificial Neural Network ◽

Open Source ◽

Open Source Software ◽

Automatic Testing ◽

Testing System ◽

Tree Search ◽

Monte Carlo Tree Search ◽

Complete Search ◽

Automatic Testing System

AbstractWe present the open-source AiZynthFinder software that can be readily used in retrosynthetic planning. The algorithm is based on a Monte Carlo tree search that recursively breaks down a molecule to purchasable precursors. The tree search is guided by an artificial neural network policy that suggests possible precursors by utilizing a library of known reaction templates. The software is fast and can typically find a solution in less than 10 s and perform a complete search in less than 1 min. Moreover, the development of the code was guided by a range of software engineering principles such as automatic testing, system design and continuous integration leading to robust software with high maintainability. Finally, the software is well documented to make it suitable for beginners. The software is available at http://www.github.com/MolecularAI/aizynthfinder.

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Validating cohesion metrics by mining open source software data with association rules

10.51415/10321/427 ◽

2008 ◽

Author(s):

◽

Pariksha Singh

Keyword(s):

Software Development ◽

Open Source ◽

Association Rules ◽

Open Source Software ◽

Object Oriented ◽

Software Measurement ◽

Object Oriented Design ◽

Starting Point ◽

Measurement Science ◽

Open Source Software Package

Competitive pressure on the software industry encourages organizations to examine the effectiveness of their software development and evolutionary processes. Therefore it is important that software is measured in order to improve the quality. The question is not whether we should measure software but how it should be measured. Software measurement has been in existence for over three decades and it is still in the process of becoming a mature science. The many influences of new software development technologies have led to a diverse growth in software measurement technologies which have resulted in various definitions and validation techniques. An important aspect of software measurement is the measurement of the design, which nowadays often means the measurement of object oriented design. Chidamer and Kemerer (1994) designed a metric suite for object oriented design, which has provided a new foundation for metrics and acts as a starting point for further development of the software measurement science. This study documents theoretical object oriented cohesion metrics and calculates those metrics for classes extracted from a sample of open source software packages. For each open source software package, the following data is recorded: software size, age, domain, number of developers, number of bugs, support requests, feature requests, etc. The study then tests by means of association rules which theoretical cohesion metrics are validated hypothesis: that older software is more cohesive than younger software, bigger packages is less cohesive than smaller packages, and the smaller the software program the more maintainable it is. This study attempts to validate existing theoretical object oriented cohesion metrics by mining open source software data with association rules.

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Investigating the Use of Object-Oriented Design Patterns in Open-Source Software: A Case Study

Communications in Computer and Information Science - Evaluation of Novel Approaches to Software Engineering ◽

10.1007/978-3-642-23391-3_8 ◽

2011 ◽

pp. 106-120 ◽

Cited By ~ 8

Author(s):

Apostolos Ampatzoglou ◽

Sofia Charalampidou ◽

Ioannis Stamelos

Keyword(s):

Open Source ◽

Open Source Software ◽

Design Patterns ◽

Object Oriented ◽

Object Oriented Design

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Development and Uncertainty Analysis of an Automatic Testing System for Diffusion Pump Performance

Physics Procedia ◽

10.1016/j.phpro.2012.03.552 ◽

2012 ◽

Vol 32 ◽

pp. 255-264

Author(s):

S.W. Zhang ◽

W.S. Liang ◽

Z.J. Zhang

Keyword(s):

Uncertainty Analysis ◽

Automatic Testing ◽

Testing System ◽

Pump Performance ◽

Diffusion Pump ◽

Automatic Testing System

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Design of an Automatic Testing System for Camera UI Test

2020 39th Chinese Control Conference (CCC) ◽

10.23919/ccc50068.2020.9189199 ◽

2020 ◽

Author(s):

Pengfei Ji ◽

Yiwen Qi ◽

Chi Zhang ◽

Ning Xing

Keyword(s):

Automatic Testing ◽

Testing System ◽

Automatic Testing System

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Automatic testing system for electricity meters

Measurement Techniques ◽

10.1007/bf00817826 ◽

1975 ◽

Vol 18 (11) ◽

pp. 1701-1702

Author(s):

S. R. Élkin ◽

V. V. Ivanov ◽

S. Sh. Simaev ◽

B. Sh. Barbakadze ◽

B. D. Pkhakadze ◽

...

Keyword(s):

Automatic Testing ◽

Testing System ◽

Automatic Testing System

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Optimized Test Case Generation for Object Oriented Systems Using Weka Open Source Software

Research Anthology on Usage and Development of Open Source Software ◽

10.4018/978-1-7998-9158-1.ch032 ◽

2021 ◽

pp. 596-618

Author(s):

Rajvir Singh ◽

Anita Singhrova ◽

Rajesh Bhatia

Keyword(s):

Open Source ◽

Open Source Software ◽

Effective Means ◽

Object Oriented ◽

Test Case Generation ◽

Test Case ◽

Test Cases ◽

Time Saving ◽

Class Level ◽

Fault Proneness

Detection of fault proneness classes helps software testers to generate effective class level test cases. In this article, a novel technique is presented for an optimized test case generation for ant-1.7 open source software. Class level object oriented (OO) metrics are considered as effective means to find fault proneness classes. The open source software ant-1.7 is considered for the evaluation of proposed techniques as a case study. The proposed mathematical model is the first of its kind generated using Weka open source software to select effective OO metrics. Effective and ineffective OO metrics are identified using feature selection techniques for generating test cases to cover fault proneness classes. In this methodology, only effective metrics are considered for assigning weights to test paths. The results indicate that the proposed methodology is effective and efficient as the average fault exposition potential of generated test cases is 90.16% and test cases execution time saving is 45.11%.

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Expanding Your DAW

The Music Technology Cookbook ◽

10.1093/oso/9780197523889.003.0024 ◽

2020 ◽

pp. 151-158

Author(s):

Miles Warrington

Keyword(s):

Open Source ◽

Open Source Software ◽

Object Oriented ◽

External Object ◽

Pure Data

The activity described in this chapter is designed for teenage students and older, using free and open source software called Pure Data (Pd). This activity outlines how to connect a DAW to an open-source object-oriented program, which enables the user to control any function of the external object-oriented program (e.g., Pure Data) with a DAW via MIDI. It must be noted that the method of controlling Pure Data with a DAW outlined in this chapter is but one possible means of achieving this end. With further exploration and study, many alternative and interesting ways to perform a range of exciting and highly imaginative tasks not mentioned here become achievable.

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