molecule-generator-collection / ChemTSv2Links
Refined and extended version of ChemTS
☆114Updated 2 months ago
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☆82Updated 7 months ago
- ☆89Updated last year
- The graph-convolutional neural network for pka prediction☆89Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆74Updated last week
- ☆58Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 7 months ago
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 5 months ago
- The Chemical Data Processing Toolkit☆101Updated this week
- Thompson Sampling☆76Updated 5 months ago
- ☆76Updated 2 years ago
- ☆95Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆48Updated 2 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆82Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆130Updated last month
- ☆57Updated 4 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 5 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆81Updated last month
- BitBIRCH clustering algorithm☆112Updated last week
- The public versio☆67Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated 2 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆57Updated 4 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- rdkit scripts making life easier☆75Updated this week
- LoQI: Low Energy QM Informed Conformer Generation☆41Updated 2 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated last year
- Kinase-focused fragment library☆66Updated 2 weeks ago