A graph-based workflow manager for computational chemistry pipelines
☆70Feb 18, 2026Updated last week
Alternatives and similar repositories for maize
Users that are interested in maize are comparing it to the libraries listed below
Sorting:
- ☆41Nov 2, 2024Updated last year
- Contributed and additional nodes for maize☆21Feb 18, 2026Updated last week
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆693Jan 21, 2026Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- ☆54Jan 17, 2026Updated last month
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Oct 15, 2024Updated last year
- ☆42Jan 15, 2026Updated last month
- Examples of MolScore implementations☆12May 30, 2024Updated last year
- Python toolkit for pre- and post-processing of FMO calculations☆15Jan 24, 2026Updated last month
- Fully automated high-throughput MD pipeline☆89Feb 13, 2026Updated 2 weeks ago
- ☆18Aug 5, 2023Updated 2 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Feb 21, 2024Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 2 weeks ago
- ☆17Dec 21, 2022Updated 3 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆52Nov 5, 2025Updated 3 months ago
- App for serotonergic targets☆12Jan 8, 2026Updated last month
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 10 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆57Jun 24, 2025Updated 8 months ago
- A tutorials suite for BioSimSpace.☆34Oct 22, 2025Updated 4 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆132Jan 13, 2026Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆224Jan 20, 2026Updated last month
- ☆13Oct 9, 2024Updated last year
- Chemical molecule custom component for Streamlit apps☆15Dec 12, 2024Updated last year
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 6 months ago
- ☆13Apr 15, 2024Updated last year
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆25Nov 7, 2025Updated 3 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- The Open Free Energy toolkit☆257Updated this week
- A tool for retrosynthetic planning☆790Dec 9, 2025Updated 2 months ago
- ☆101Feb 24, 2025Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆140Nov 10, 2025Updated 3 months ago