XinhaoLi74 / SmilesPELinks
SMILES Pair Encoding: A data-driven substructure representation of chemicals
☆198Updated 2 years ago
Alternatives and similar repositories for SmilesPE
Users that are interested in SmilesPE are comparing it to the libraries listed below
Sorting:
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆177Updated 3 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆183Updated 3 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆308Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆185Updated last week
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆127Updated 9 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆258Updated 7 months ago
- ChEMBL database structure pipelines☆203Updated 8 months ago
- ☆246Updated last month
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆237Updated 3 years ago
- Plausibility checks for generated molecule poses.☆282Updated last week
- GEOM: Energy-annotated molecular conformations☆224Updated 3 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆166Updated 7 months ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- ☆353Updated last week
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆266Updated 2 years ago
- Explainer for black box models that predict molecule properties☆332Updated 3 weeks ago
- Interactive molecule viewer for 2D structures☆219Updated last year
- Baselines models for GuacaMol benchmarks☆139Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆235Updated last week
- Some useful RDKit functions☆183Updated 3 weeks ago
- Awesome De novo drugs design papers☆87Updated last year
- ☆134Updated 3 years ago
- ☆164Updated 3 years ago
- Trained caffe models☆89Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated last week
- Scoring of shape and ESP similarity with RDKit☆216Updated 2 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆189Updated 2 years ago