MingyuanXu / Tree-InventLinks
Tree-Invent: A novel molecular generative model constrained with topological tree
☆13Updated 2 years ago
Alternatives and similar repositories for Tree-Invent
Users that are interested in Tree-Invent are comparing it to the libraries listed below
Sorting:
- ☆13Updated last year
- ☆13Updated last year
- ☆15Updated 2 years ago
- ☆18Updated 2 years ago
- ☆16Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆24Updated 2 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- Python API for Pharmer☆12Updated 6 years ago
- Enhanced Thompson Sampling☆12Updated 9 months ago
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated last week
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- Energy minimization post-processing used in PoseBusters☆14Updated 9 months ago
- ☆13Updated 3 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Updated last month
- ☆15Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 7 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 3 years ago
- ☆14Updated 4 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 3 years ago
- ☆11Updated 4 years ago
- ☆12Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 4 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Updated 9 months ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Updated 3 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Updated 9 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week