molecule design for fluorescence
☆12Nov 22, 2021Updated 4 years ago
Alternatives and similar repositories for FL_ChemTS
Users that are interested in FL_ChemTS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Efficient phase diagram construction based on uncertainty sampling☆15Jul 26, 2022Updated 4 years ago
- ☆30Oct 27, 2026Updated last week
- sTDA-xTB Hamiltonian for ground state☆26Aug 11, 2026Updated 2 months ago
- Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) calculations in protein-protein and protein-ligand systems☆11Mar 30, 2022Updated 4 years ago
- A unified tree search framework for molecular generation.☆24Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Public repository of the paper <Fine-tuning Pocket-conditioned 3D Molecule Generation via Reinforcment Learning>☆10Sep 12, 2024Updated 2 years ago
- Statistical Mechanics for Chemistry and Biology☆13May 4, 2026Updated 5 months ago
- ☆24Mar 25, 2025Updated last year
- ☆38Jan 31, 2024Updated 2 years ago
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Mar 20, 2018Updated 8 years ago
- Refined and extended version of ChemTS☆125Jul 30, 2026Updated 3 months ago
- Gauge-including magnetically induced currents.☆34Dec 7, 2023Updated 2 years ago
- Quantum computing tutorial held in Argonne National Laboratory in June of 2023☆13Jun 30, 2023Updated 3 years ago
- Predict optical properties of molecules with machine learning.☆37Jul 30, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆19Mar 17, 2025Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆28Oct 15, 2021Updated 5 years ago
- FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks☆12Jun 4, 2025Updated last year
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆17Apr 3, 2026Updated 7 months ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 5 years ago
- ☆25Mar 12, 2026Updated 7 months ago
- Calculating paramagnetic NMR effects in proteins☆10May 20, 2022Updated 4 years ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated 2 years ago
- 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.
- A semi-automated force field converter for GROMACS. Enables users to easily convert a system between two all-atom force fields. Requires …☆18Aug 1, 2026Updated 3 months ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Oct 11, 2026Updated 3 weeks ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆37Sep 1, 2026Updated 2 months ago
- Molecule Design using Monte Carlo Tree Search with Neural Rollout☆172Jan 25, 2019Updated 7 years ago
- Interface enabling use of ANI-style, and other NN-IPs in the Amber molecular dynamics software suite. Works with both Amber engines, sand…☆18Oct 27, 2026Updated last week
- A mini-course offered to Undergrad chemistry students☆22Dec 30, 2021Updated 4 years ago
- Python-based library for working with computational chemistry files☆23Oct 29, 2025Updated last year
- Quantum simulations of nonlinear spectroscopy and dynamics for molecular aggregates☆18Nov 13, 2021Updated 4 years ago
- ☆16Sep 19, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- This repository contains the inference, model and tokenizer code for the Molecular Fingerprinting model MFBERT.☆12Nov 8, 2021Updated 4 years ago
- A molecular docking pipeline for the drug database against SARS-CoV2☆14Jan 20, 2021Updated 5 years ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆22Jun 19, 2026Updated 4 months ago
- Automatic prototype based drug generation☆13Feb 13, 2018Updated 8 years ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Updated this week
- Score-based 3D molecule generation with neural fields - NeurIPS 2024☆30Dec 3, 2024Updated last year
- ☆14Mar 15, 2025Updated last year