Alternatives and similar repositories for molecular_time_series:

Users that are interested in molecular_time_series are comparing it to the libraries listed below

• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆14Updated 3 weeks ago
• matteoferla / Fragment-hit-follow-up-chemistry
  A collection of notebooks and scripts for the prediction of follow-up compounds in
  ☆11Updated 4 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆48Updated 2 months ago
• aivant / ShapeLinker
  ☆23Updated 10 months ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆24Updated 10 months ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year
• rdkit / PREFER
  ☆28Updated last year
• volkamerlab / plipify
  ☆16Updated 2 years ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆30Updated 2 months ago
• grzsko / ASAP
  ☆13Updated 2 years ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆38Updated last year
• dkoes / conformer_analysis
  ☆15Updated last year
• ljmartin / mmpbsa_from_openmm
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆11Updated 4 years ago
• smu-tao-group / LAST
  LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories
  ☆12Updated 2 years ago
• iktos / generation-under-synthetic-constraint
  ☆18Updated 5 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆34Updated last year
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆21Updated 2 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 5 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• susanhleung / SuCOS
  ☆19Updated 5 years ago
• sekijima-lab / DiffInt
  ☆16Updated 8 months ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆24Updated 4 months ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆20Updated last year
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆18Updated 2 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 6 months ago