chembl / ChEMBL_Structure_PipelineLinks
ChEMBL database structure pipelines
☆223Updated last month
Alternatives and similar repositories for ChEMBL_Structure_Pipeline
Users that are interested in ChEMBL_Structure_Pipeline are comparing it to the libraries listed below
Sorting:
- Some useful RDKit functions☆203Updated 2 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆252Updated 4 months ago
- Molecule Validation and Standardization☆175Updated 5 years ago
- Scoring of shape and ESP similarity with RDKit☆226Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆147Updated 2 years ago
- CReM: chemically reasonable mutations framework☆245Updated last month
- add-on to plotly which show molecule images on mouseover!☆256Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆187Updated 3 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆194Updated 2 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆217Updated 2 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆198Updated 8 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆197Updated last week
- RDKit related blog posts, notebooks, and data.☆143Updated last week
- The MinHashed Atom Pair fingerprint of radius 2☆117Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆443Updated last month
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆123Updated 2 years ago
- A Python wrapper for PaDEL-Descriptor software☆215Updated 5 months ago
- Simple package for fast molecular similarity searches☆151Updated 3 weeks ago
- ☆167Updated 3 years ago
- A Python package for processing molecules with RDKit in scikit-learn☆206Updated last week
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆93Updated 6 months ago
- De Novo Drug Design with RNNs and Transformers☆151Updated 10 months ago
- Interactive molecule viewer for 2D structures☆224Updated 2 weeks ago
- active learning for accelerated high-throughput virtual screening☆193Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆193Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 4 months ago
- Python for chemoinformatics☆114Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆267Updated 11 months ago