rdkit / conda-rdkitLinks
Conda build recipe for the rdkit
☆50Updated 3 years ago
Alternatives and similar repositories for conda-rdkit
Users that are interested in conda-rdkit are comparing it to the libraries listed below
Sorting:
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 5 years ago
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- Structure-informed machine learning for kinase modeling☆56Updated this week
- ☆31Updated 7 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Updated 6 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated last month
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆39Updated last year
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- ☆28Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated last year
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- ☆28Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- An implementation of Delaney's ESOL method using the RDKit☆58Updated 6 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- Everything to do with the Mur Ligase Project☆28Updated 4 months ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Molecular standardisation tool☆77Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆77Updated 3 years ago