gogulan-k / FID-Net
Deep Neural Networks for Analysing NMR time domain data
☆10Updated last month
Related projects: ⓘ
- Kinase-focused fragment library☆61Updated last month
- ☆62Updated 3 years ago
- 📐 Symmetry-corrected RMSD in Python☆80Updated this week
- A python toolkit for analysing membrane protein-lipid interactions.☆58Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆66Updated 3 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆85Updated last year
- Calculation of interatomic interactions in molecular structures☆70Updated 2 weeks ago
- Software for the prediction of DEER and PRE data from conformational ensembles.☆11Updated 2 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆57Updated last year
- pythonic interface to virtual screening software☆84Updated last year
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆50Updated 2 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 4 months ago
- Force Fields☆50Updated 4 months ago
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 3 years ago
- ☆47Updated last year
- ☆28Updated 3 months ago
- Structure-informed machine learning for kinase modeling☆50Updated this week
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆89Updated last year
- ☆31Updated last month
- The MinHashed Atom Pair fingerprint of radius 2☆105Updated last year
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆38Updated 4 months ago
- Simple protein-ligand complex simulation with OpenMM☆70Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆36Updated this week
- Simple, lightweight package for genetic algorithms on molecules☆41Updated 2 months ago
- A python module to plot secondary structure schemes☆24Updated 11 months ago
- Code accompanying our blog post on a stronger docking baseline for Alpha Fold 3 docking☆15Updated 3 months ago
- Adding hydrogens to molecular models☆33Updated 2 weeks ago
- RF-Score-VS binary☆28Updated 5 years ago
- ☆42Updated 3 weeks ago
- scikit-learn classes for molecular vectorization using RDKit☆102Updated 4 months ago