rdkit / mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
☆231Updated this week
Alternatives and similar repositories for mmpdb:
Users that are interested in mmpdb are comparing it to the libraries listed below
- Some useful RDKit functions☆171Updated this week
- Scoring of shape and ESP similarity with RDKit☆215Updated last month
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆139Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆181Updated 3 weeks ago
- Molecule Validation and Standardization☆171Updated 5 years ago
- ChEMBL database structure pipelines☆202Updated 8 months ago
- ☆162Updated 3 years ago
- De Novo Drug Design with RNNs and Transformers☆140Updated 5 months ago
- QSARtuna: QSAR model building with the optuna framework☆122Updated 6 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆176Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆168Updated last month
- CReM: chemically reasonable mutations framework☆231Updated last month
- RDKit related blog posts, notebooks, and data.☆136Updated last week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆187Updated 3 months ago
- A python package for chemical space visualization.☆141Updated 4 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆180Updated 3 years ago
- ☆125Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆188Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆256Updated 6 months ago
- ☆95Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆103Updated 4 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆234Updated 2 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆153Updated 7 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆172Updated 9 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆114Updated 2 years ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆176Updated 3 years ago
- Simple package for fast molecular similarity searches☆130Updated last week