binghong-ml / MolEvolView external linksLinks
Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"
☆30May 29, 2021Updated 4 years ago
Alternatives and similar repositories for MolEvol
Users that are interested in MolEvol are comparing it to the libraries listed below
Sorting:
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 3 years ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- Protein preparation for MD, made faster and easier !☆14Dec 18, 2023Updated 2 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- a protein descriptor for site prediction☆16Aug 9, 2019Updated 6 years ago
- ☆18Apr 11, 2023Updated 2 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Aug 30, 2022Updated 3 years ago
- Implementation of MolSearch paper☆23Sep 9, 2023Updated 2 years ago
- Code for our paper "Protein sequence design with a learned potential"☆34Aug 5, 2021Updated 4 years ago
- Learning protein representation for rigid-body docking☆22Nov 2, 2019Updated 6 years ago
- Python implementation of various 2D and 3D compactness measures.☆10Aug 17, 2022Updated 3 years ago
- ☆10Dec 4, 2021Updated 4 years ago
- ProQDock is a Protein-Protein docking scoring program that uses high level coordinate driven features compiled and trained by a Support V…☆11Dec 11, 2021Updated 4 years ago
- E(3) equivariant graph neural network for PPI site prediction☆10Sep 18, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Guided Conditional Wasserstein GAN for De Novo Protein Design☆35Feb 23, 2021Updated 4 years ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Nov 27, 2025Updated 2 months ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 3 years ago
- ☆11Apr 25, 2021Updated 4 years ago
- Structural space exploration of AlphaFold DB☆12Oct 8, 2021Updated 4 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Oct 16, 2018Updated 7 years ago
- ☆11Jan 2, 2021Updated 5 years ago
- Display PackedPose objects, Pose objects, or PDB files within a Jupyter notebook and Google Colab☆11Oct 16, 2022Updated 3 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28May 16, 2021Updated 4 years ago
- A C, C++, Python project focusing on Docking analysis, Source code, Blogs, Data availability, References.☆26Jan 27, 2026Updated 3 weeks ago
- ☆45Oct 30, 2022Updated 3 years ago
- ☆76Sep 19, 2022Updated 3 years ago
- Demos of many Rosetta applications☆22Jun 10, 2025Updated 8 months ago
- ☆12Feb 17, 2023Updated 3 years ago
- All the codes and data used in "Inverse design of soft materials via a deep-learning-based evolutionary strategy", by G. M. Coli, E. Boat…☆11Oct 26, 2021Updated 4 years ago
- some tools for working with protein (PDB) files in tensorflow☆11Jul 9, 2019Updated 6 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space☆115Jul 9, 2021Updated 4 years ago
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 2 years ago
- The implementation of Modof for Molecule Optimization☆32Sep 21, 2023Updated 2 years ago
- MHC-II presentation predictor☆13Aug 11, 2023Updated 2 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago