Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model
出版年份 2019 全文链接
标题
Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model
作者
关键词
Molecule fragmentation, Cheminformatics, RDKit, Property prediction, Group contribution method, UNIFAC, Incrementation
出版物
Journal of Cheminformatics
Volume 11, Issue 1, Pages -
出版商
Springer Science and Business Media LLC
发表日期
2019-08-20
DOI
10.1186/s13321-019-0382-3
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Estimation of the enthalpy of vaporization at normal boiling temperature of organic compounds by a new group contribution method
- (2018) Soheil Abdi et al. FLUID PHASE EQUILIBRIA
- Generalized models for predicting the critical properties of pure chemical compounds
- (2017) Amir Varamesh et al. JOURNAL OF MOLECULAR LIQUIDS
- An algorithm to identify functional groups in organic molecules
- (2017) Peter Ertl Journal of Cheminformatics
- Further Development of Modified UNIFAC (Dortmund): Revision and Extension 6
- (2016) Dana Constantinescu et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- The group contribution method (GC) versus the critical point-based approach (CP): Predicting thermodynamic properties of weakly- and non-associated oxygenated compounds by GC-PPC-SAFT and CP-PC-SAFT
- (2016) Helena Lubarsky et al. JOURNAL OF SUPERCRITICAL FLUIDS
- Quantitative Structure–Property Relationship Predictions of Critical Properties and Acentric Factors for Pure Compounds
- (2015) Wendy Hawley Carande et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- Evaluation of Optimal Methods for Critical Properties and Acentric Factor of Biodiesel Compounds with Their Application on Soave–Redlich–Kwong and Peng–Robinson Equations of State
- (2015) Frederico R. do Carmo et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- Application of SAFT-VR Equation of State for Prediction of Thermophysical Properties of Sugar Solutions
- (2015) Mojhdeh Baghbanbashi et al. JOURNAL OF FOOD PROCESS ENGINEERING
- Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds
- (2015) Elena Salmina et al. MOLECULES
- Development of a New Group Contribution Method Based on GCVOL Model for the Estimation of Pure Ionic Liquid Density over a Wide Range of Temperature and Pressure
- (2014) Nathan S. Evangelista et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- New Group-Contribution Parameters for the Calculation of PC-SAFT Parameters for Use at Pressures to 276 MPa and Temperatures to 533 K
- (2014) Ward A. Burgess et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Estimation of densities of ionic liquids using Patel–Teja equation of state and critical properties determined from group contribution method
- (2011) Chong Shen et al. CHEMICAL ENGINEERING SCIENCE
- From Structure Diagrams to Visual Chemical Patterns
- (2010) Karen Schomburg et al. Journal of Chemical Information and Modeling
- QSPR study of partition coefficient (Ko/w) of some organic compounds using radial basic function-partial least square (RBF-PLS)
- (2010) Nasser Goudarzi et al. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
- Functionality Pattern Matching as an Efficient Complementary Structure/Reaction Search Tool: an Open-Source Approach
- (2010) Norbert Haider MOLECULES
- Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds
- (2009) Qiang WANG et al. CHINESE JOURNAL OF CHEMICAL ENGINEERING
- Group Contribution Prediction of Vapor Pressure with Statistical Associating Fluid Theory, Perturbed-Chain Statistical Associating Fluid Theory, and Elliott−Suresh−Donohue Equations of State
- (2008) Fateme Sadat Emami et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- QSPR prediction of N-boiling point and critical properties of organic compounds and comparison with a group-contribution method
- (2007) Davide Sola et al. FLUID PHASE EQUILIBRIA
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now