dkoes / conformer_analysisLinks
☆17Updated 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
Sorting:
- Open-source docking pipeline leveraging pairwise statistics☆13Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 9 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- ☆14Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Updated 7 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆13Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Updated 6 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways☆13Updated 6 months ago
- ☆28Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Updated 4 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- ☆26Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- Energy minimization post-processing used in PoseBusters☆12Updated 6 months ago
- ☆12Updated last year
- ☆13Updated 4 years ago
- Protein surface topographical mapping tool☆28Updated 2 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated last month
- Consensus pharmacophore for Drug Design☆14Updated 2 months ago