ADicksonLab / AGDIFFLinks
Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction
☆15Updated 3 months ago
Alternatives and similar repositories for AGDIFF
Users that are interested in AGDIFF are comparing it to the libraries listed below
Sorting:
- Diffusion-based molecule conformer generation☆41Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆44Updated this week
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆67Updated 2 years ago
- ☆55Updated 2 months ago
- protein structure prediction with precision☆23Updated last year
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆19Updated 4 months ago
- The official repository of Uni-pKa☆72Updated 5 months ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆19Updated 8 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 11 months ago
- ☆16Updated 7 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆70Updated 8 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last month
- Conformational sampling for highly flexible proteins☆12Updated 7 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆60Updated 3 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆54Updated 4 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆26Updated 2 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 11 months ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆21Updated 3 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆51Updated 5 months ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆126Updated this week
- Automated Adaptive Absolute alchemical Free Energy calculator☆107Updated last week
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆27Updated 5 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated 2 weeks ago
- Building-block and reaction-aware SAScore☆15Updated 6 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated 2 weeks ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆28Updated last year
- A tutorials suite for BioSimSpace.☆26Updated 4 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago