GitHub topics: conformation
MinkaiXu/GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Language: Python - Size: 2.19 MB - Last synced at: 15 days ago - Pushed at: almost 2 years ago - Stars: 354 - Forks: 78
MinkaiXu/CGCF-ConfGen
:test_tube: Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
Language: Python - Size: 1.43 MB - Last synced at: 15 days ago - Pushed at: over 3 years ago - Stars: 46 - Forks: 16
Pharmacelera/Query-models-to-3DLBVS
Data set (DUDE+ Diverse) and scripts from the article: On the relevance of query definition in the performance of 3D ligand-based virtual screening
Language: Python - Size: 7.51 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 1
chao1224/MoleculeSDE
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
Language: Python - Size: 22.5 MB - Last synced at: 15 days ago - Pushed at: about 1 year ago - Stars: 32 - Forks: 3
MinkaiXu/ConfVAE-ICML21
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
Language: Python - Size: 381 KB - Last synced at: 15 days ago - Pushed at: over 3 years ago - Stars: 51 - Forks: 15
JensKrumsieck/PorphyStruct
Structural Analysis of Porphyrinoids & Corrinoids
Language: C# - Size: 22.1 MB - Last synced at: 14 days ago - Pushed at: 10 months ago - Stars: 9 - Forks: 2
JosePereiraUA/rosetta-scripts
Some Rosetta Scripts that allow for various simple tasks
Language: Python - Size: 29.1 MB - Last synced at: about 1 year ago - Pushed at: about 5 years ago - Stars: 9 - Forks: 2
GeoRouv/RMSD
📐 Implementation of the c-RMSD and d-RMSD algorithms
Language: Jupyter Notebook - Size: 265 KB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 3 - Forks: 0
polly-code/DPDchrom
Reconstruction of 3D conformation of chromatin fiber using single cell Hi-C data
Language: Fortran - Size: 95.3 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 0
JensKrumsieck/porphystruct-scripts
This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎
Language: Jupyter Notebook - Size: 38.6 MB - Last synced at: 16 days ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
ChristinaAndrinopoyloy/Algorithms_in_Structural_Biology
2 homeworks for "Algorithms in Structural Biology" Master course of Data Science and Information Technologies (DSIT)
Language: Jupyter Notebook - Size: 8.68 MB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 0
JensKrumsieck/TauXplore
Calculate τ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.
Language: C# - Size: 221 KB - Last synced at: 16 days ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0
changhuixu/prevent-from-leaving
Angular prevent from leaving page
Language: TypeScript - Size: 209 KB - Last synced at: 15 days ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 0
