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PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints
Journal of Computational Chemistry, 2010AbstractIntroductionPaDEL‐Descriptor is a software for calculating molecular descriptors and fingerprints. The software currently calculates 797 descriptors (663 1D, 2D descriptors, and 134 3D descriptors) and 10 types of fingerprints. These descriptors and fingerprints are calculated mainly using The Chemistry Development Kit.
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Multivariate Analysis of Molecular Descriptors
2012Till date several thousands of molecular descriptors have been proposed in the scientific literature and most of them are easily calculated from molecular structures with the aid of a number of dedicated computational tools. Then, a description of molecules by a lot of numerical indices currently is a task that can be easily accomplished, but afterward
CONSONNI, VIVIANA, TODESCHINI, ROBERTO
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Quality testing of distance-based molecular descriptors for benzenoid hydrocarbons
Journal of Molecular Structure, 2020Sakander Hayat +2 more
exaly
Reactivity Descriptors for the Activity of Molecular MN4 Catalysts for the Oxygen Reduction Reaction
Angewandte Chemie - International Edition, 2016JOSÉ H Zagal, Marc T M Koper
exaly
The signature molecular descriptor
Journal of Molecular Graphics and Modelling, 2004Carla J Churchwell +8 more
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Automatic selection of molecular descriptors using random forest: Application to drug discovery
Expert Systems With Applications, 2017JOSÉ GARCÍA–RODRÍGUEZ +2 more
exaly