A fragment-based molecular assembly toolkit
☆47Jun 11, 2026Updated last week
Alternatives and similar repositories for buildamol
Users that are interested in buildamol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14May 15, 2024Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆13Oct 9, 2024Updated last year
- ☆28Jan 9, 2024Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆18Jun 14, 2024Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆22Oct 2, 2024Updated last year
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated last year
- ☆11May 25, 2026Updated 3 weeks ago
- ☆31Oct 29, 2023Updated 2 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- Examples of MolScore implementations☆12May 30, 2024Updated 2 years ago
- ☆18Feb 2, 2026Updated 4 months ago
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 8 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆15Apr 14, 2023Updated 3 years ago
- ☆12Oct 9, 2024Updated last year
- Computer-aided synthesis planning☆54Updated this week
- ☆22Jul 25, 2024Updated last year
- ☆100Aug 23, 2024Updated last year
- Molecular size calculation based on ellipsoid fitting over N conformers☆17Jan 17, 2022Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- ☆11Apr 29, 2026Updated last month
- rdkit scripts making life easier☆79Jun 11, 2026Updated last week
- 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.
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆87Jan 8, 2025Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- A collection of molecular optimisers and property calculators for use with stk.☆24May 18, 2026Updated last month
- ☆15Dec 4, 2023Updated 2 years ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- Diffusion-based molecule conformer generation☆47Apr 22, 2024Updated 2 years ago
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆22Jun 2, 2023Updated 3 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆28Oct 16, 2023Updated 2 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.
- ☆13Apr 4, 2025Updated last year
- Lightweight induced fit docking☆22May 22, 2023Updated 3 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- Chemprop benchmarking scripts and data for v1☆33Jun 4, 2024Updated 2 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- ☆17Jan 10, 2024Updated 2 years ago
- Weighted Ensemble Data Analysis and Plotting☆27Dec 11, 2025Updated 6 months ago