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