EBjerrum / pdchemchainLinks
Rapid construction of chemical pipelines in interactive notebooks and cli usage
☆12Updated last year
Alternatives and similar repositories for pdchemchain
Users that are interested in pdchemchain are comparing it to the libraries listed below
Sorting:
- ☆13Updated 11 months ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- A tutorials suite for BioSimSpace.☆31Updated 2 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- ☆12Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 11 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆26Updated 3 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- ☆38Updated 4 months ago
- ☆13Updated last year
- ☆35Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆14Updated 2 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated last month
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 10 months ago
- Contributed and additional nodes for maize☆20Updated last month
- ☆17Updated last year
- Free Parametrization for Small Molecules☆49Updated 2 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- ☆34Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- Multiscale Simulation Tool for Backmapping☆22Updated 3 months ago
- ☆25Updated 10 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year