Related references
Note: Only part of the references are listed.A sobering assessment of small-molecule force field methods for low energy conformer predictions
Ilana Y. Kanal et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)
Challenges in large scale quantum mechanical calculations
Laura E. Ratcliff et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2017)
Benchmarking Commercial Conformer Ensemble Generators
Nils-Ole Friedrich et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Conformation Generation: The State of the Art
Paul C. D. Hawkins
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
The Cambridge Structural Database
Colin R. Groom et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation
Sereina Riniker et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Small-Molecule 3D Structure Prediction Using Open Crystallography Data
Peter Sadowski et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Freely Available Conformer Generation Methods: How Good Are They?
Jean-Paul Ebejer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
Lars Ruddigkeit et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
From the computer to the laboratory: materials discovery and design using first-principles calculations
Geoffroy Hautier et al.
JOURNAL OF MATERIALS SCIENCE (2012)
Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration
Saulius Grazulis et al.
NUCLEIC ACIDS RESEARCH (2012)
The Graph Neural Network Model
Franco Scarselli et al.
IEEE TRANSACTIONS ON NEURAL NETWORKS (2009)