Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
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Updated
May 17, 2023 - Python
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
🧪 Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
Structural Analysis of Porphyrinoids & Corrinoids
Some Rosetta Scripts that allow for various simple tasks
Data set (DUDE+ Diverse) and scripts from the article: On the relevance of query definition in the performance of 3D ligand-based virtual screening
lich-test is an analysis tool for ice conformation classification.
📐 Implementation of the c-RMSD and d-RMSD algorithms
2 homeworks for "Algorithms in Structural Biology" Master course of Data Science and Information Technologies (DSIT)
This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎
Reconstruction of 3D conformation of chromatin fiber using single cell Hi-C data
Calculate τ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.
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