tsudalab / TSMDLinks
Tree Search Molecular Dynamics Simulation
☆10Updated 5 years ago
Alternatives and similar repositories for TSMD
Users that are interested in TSMD are comparing it to the libraries listed below
Sorting:
- ☆12Updated 6 years ago
- ☆12Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 3 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 6 months ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated 11 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 3 weeks ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆25Updated last year
- ☆17Updated last year
- ☆19Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆17Updated 4 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Computational Chemistry☆22Updated 8 months ago
- ☆15Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆8Updated 5 years ago
- ☆27Updated 3 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Tautomer ratios in solution☆25Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆16Updated 7 years ago
- ☆29Updated last year