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Dataset for the publication: Bayesian Optimization for Conformer Generation
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创建时间：
2019-05-13
相关数据集
Conformer models and training datasets
Here you can find pre-trained machine learning models that generate predictions from conformer ensembles. You can also find the PyTorch datasets that were used to train them.
DataONE2021-02-11 更新60
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation
Small organic molecules are often flexible, i.e., they can adopt a variety of low-energy conformations in solution that exist in equilibrium with each other. Two main search strategies are used to gen
NIAID Data Ecosystem30
Accurate reproduction of 22 guest–host complex crystal structures using guest local minimum conformations generated by the normal-mode-analysis–monitored energy minimization procedure.
1Cambridge Structural Database codes of the 22 slected guest-host complex crystal structures. 2Number of conformation-governing torsions of the guest. 3Intermolecular interaction energy calculated by
NIAID Data Ecosystem20
PANMIN: sequential and parallel global optimization procedures with a variety of options for the local search strategy
Abstract We present two sequential and one parallel global optimization codes, that belong to the stochastic class, and an interface routine that enables the use of the Merlin/MCL environment as a n
NIAID Data Ecosystem30
Supplementary Information: To bend or not to bend - are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity
Supplementary information for Materials Horizons paper on affect of heteroatom interactions on planarity. Investigation of the roles of heteroatoms (mainly nitrogen, the halogens and the chalcogens) i
DataCite Commons2020-07-27 更新20
