Schrödinger Sketcher
☆36Jun 27, 2026Updated last week
Alternatives and similar repositories for sketcher
Users that are interested in sketcher are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆17Jun 5, 2026Updated 3 weeks ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Jun 11, 2026Updated 3 weeks ago
- Optimize classical force field parameters against reference data☆12Jun 18, 2026Updated 2 weeks ago
- An automated framework for generating optimized partial charges for molecules☆39Jun 19, 2026Updated 2 weeks ago
- Perception and labelling of stereogenic centres in chemical structures☆20Jun 26, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A library to align rigid molecules and clusters☆13Jun 19, 2026Updated 2 weeks ago
- A collection of virtual screening benchmarking☆12Sep 16, 2023Updated 2 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 5 months ago
- The Expanded Package for IET Solvation☆13Feb 6, 2025Updated last year
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Printing text using protein structures☆14Aug 9, 2021Updated 4 years ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Jun 22, 2026Updated last week
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- ☆11Sep 2, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆40Mar 30, 2026Updated 3 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆79Jun 19, 2026Updated 2 weeks ago
- ☆14Sep 18, 2023Updated 2 years ago
- ☆25Jan 16, 2024Updated 2 years ago
- ☆35Jun 17, 2026Updated 2 weeks ago
- OpenFF NAGL☆23Jun 22, 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.
- ☆15Dec 4, 2023Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆44Mar 13, 2023Updated 3 years ago
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆22Jun 2, 2023Updated 3 years ago
- A package for all physics based/related models☆55Sep 12, 2024Updated last year
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- Sire Molecular Simulations Framework☆67Jun 25, 2026Updated last week
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- Fragment molecules for quantum mechanics torsion scans☆48Jun 18, 2026Updated 2 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆22Apr 20, 2024Updated 2 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated 6 months ago
- ☆29Jun 28, 2025Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 6 months ago
- Extensions to the Waf build system☆19Apr 10, 2026Updated 2 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Jun 27, 2026Updated last week