conformation
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Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
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May 17, 2023 - Python
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
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Aug 3, 2021 - Python
🧪 Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
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Aug 3, 2021 - Python
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
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Mar 29, 2024 - Python
Some Rosetta Scripts that allow for various simple tasks
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Jan 27, 2020 - Python
Structural Analysis of Porphyrinoids & Corrinoids
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Jun 13, 2024 - C#
lich-test is an analysis tool for ice conformation classification.
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Jul 29, 2022 - Python
📐 Implementation of the c-RMSD and d-RMSD algorithms
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Apr 23, 2021 - Jupyter Notebook
Reconstruction of 3D conformation of chromatin fiber using single cell Hi-C data
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Aug 20, 2023 - Fortran
2 homeworks for "Algorithms in Structural Biology" Master course of Data Science and Information Technologies (DSIT)
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Nov 12, 2021 - Jupyter Notebook
Data set (DUDE+ Diverse) and scripts from the article: On the relevance of query definition in the performance of 3D ligand-based virtual screening
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Mar 3, 2025 - Python
This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎
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Mar 14, 2024 - Jupyter Notebook
Calculate τ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.
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Jan 31, 2022 - C#
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