molecule-generator-collection / ChemTSv2Links
Refined and extended version of ChemTS
☆109Updated last month
Alternatives and similar repositories for ChemTSv2
Users that are interested in ChemTSv2 are comparing it to the libraries listed below
Sorting:
- The official repository of Uni-pKa☆65Updated 4 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- ☆82Updated 11 months ago
- ☆56Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆85Updated 3 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆58Updated 2 months ago
- ☆76Updated 2 years ago
- BitBIRCH clustering algorithm☆90Updated this week
- The graph-convolutional neural network for pka prediction☆82Updated last year
- A python package for chemical space visualization.☆145Updated 7 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 2 months ago
- Visualize atom and non-atom attributions and SMILES strings☆48Updated 2 years ago
- ☆55Updated last month
- ☆52Updated 4 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆128Updated this week
- Thompson Sampling☆71Updated 3 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆76Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆78Updated 2 years ago
- The public versio☆61Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 5 months ago
- The Chemical Data Processing Toolkit☆97Updated this week
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆37Updated last month
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated last month
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 9 months ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 4 months ago
- ☆90Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 8 months ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆35Updated last week