DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
☆180Mar 26, 2026Updated 4 months ago
Alternatives and similar repositories for DeepMol
Users that are interested in DeepMol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 3 months ago
- NP classifier using torch and lightning☆23Jun 1, 2026Updated 2 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,047Jul 23, 2026Updated 2 weeks ago
- ☆105Feb 15, 2024Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Code and data for a four-day hands-on course bringing data science and AI/ML tools to infectious disease research.☆10Mar 2, 2026Updated 5 months ago
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 4 months ago
- CReM: chemically reasonable mutations framework☆280Jul 9, 2026Updated last month
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆215Feb 15, 2025Updated last year
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- Some useful RDKit functions☆236Jun 1, 2026Updated 2 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆92Sep 2, 2025Updated 11 months ago
- molfeat - the hub for all your molecular featurizers☆231May 27, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆202Jan 27, 2022Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- A python package for chemical space visualization.☆155Jun 1, 2026Updated 2 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆93Jun 26, 2026Updated last month
- Experiments for the method comparison paper.☆40Oct 3, 2025Updated 10 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- ☆28Oct 31, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆18Apr 11, 2023Updated 3 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- pythonic interface to virtual screening software☆94Sep 4, 2025Updated 11 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆195Updated this week
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 5 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆121Jun 12, 2026Updated last month
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated 9 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Python generic modular semi-automated platform containing functions for the classification of proteins based on their physicochemical pro…☆36Sep 4, 2023Updated 2 years ago
- Downloads USPTO patents and finds molecules related to keyword queries☆75Dec 8, 2023Updated 2 years ago
- List of Molecular and Material design using Generative AI and Deep Learning☆947Updated this week
- Practical Cheminformatics Tutorials☆1,290May 2, 2026Updated 3 months ago
- ☆12Oct 9, 2024Updated last year
- active learning for accelerated high-throughput virtual screening☆212Jun 15, 2024Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years ago