☆18Aug 5, 2023Updated 2 years ago
Alternatives and similar repositories for conformer_analysis
Users that are interested in conformer_analysis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14May 15, 2024Updated 2 years ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆15Sep 17, 2021Updated 4 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ☆16Jul 27, 2021Updated 4 years ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆13Dec 17, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆20Mar 11, 2019Updated 7 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆11Jan 21, 2019Updated 7 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆54Jan 17, 2026Updated 5 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- ☆13May 24, 2026Updated last month
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 8 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆31Jun 17, 2026Updated last week
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated last week
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 3 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆28Nov 7, 2025Updated 7 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆63Mar 3, 2026Updated 3 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆36May 23, 2024Updated 2 years ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆18Nov 19, 2024Updated last year
- Experiments for the method comparison paper.☆40Oct 3, 2025Updated 8 months ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆13Jul 5, 2024Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated last year
- ☆13Oct 9, 2024Updated last year
- Tools to train synthesis prediction models☆30Feb 11, 2026Updated 4 months ago
- Slides + Iframe = sliFrame☆56Apr 6, 2025Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- A Python tool for parsing and analyzing electron density maps data available from the worldwide Protein Data Bank☆12Sep 28, 2023Updated 2 years ago