MolecularAI / Lib-INVENT
☆56Updated 2 years ago
Alternatives and similar repositories for Lib-INVENT:
Users that are interested in Lib-INVENT are comparing it to the libraries listed below
- The graph-convolutional neural network for pka prediction☆75Updated last year
- ☆73Updated last year
- Thompson Sampling☆65Updated 2 months ago
- An open library to work with pharmacophores.☆45Updated last year
- ☆56Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆49Updated last week
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆60Updated 3 months ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆26Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆54Updated 2 months ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated 2 weeks ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆48Updated last year
- BitBIRCH clustering algorithm☆50Updated this week
- ☆45Updated last week
- ☆45Updated 4 years ago
- Kinase-focused fragment library☆64Updated last month
- Open-source tool for synthons-based library design.☆74Updated 2 months ago
- ☆74Updated 7 months ago
- The public versio☆47Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆63Updated last month
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- graph generative model for molecule☆39Updated 5 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆41Updated 8 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆63Updated this week
- pythonic interface to virtual screening software☆86Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year